GENERAL INFO

Title: endothall_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293735
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -687.240232295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5911 0.3588 -2.9962 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4525 -74.0561 -77.9500 0.2879 0.6215 2.0717

JOB |

Energies

Energy Value Units
SCF Done: -687.240232295 Eh
Zero-point correction 0.182313 Eh
Thermal correction to Energy 0.193364 Eh
Thermal correction to Enthalpy 0.194308 Eh
Thermal correction to Gibbs Free Energy 0.143828 Eh
Sum of electronic and zero-point Energies -687.057920 Eh
Sum of electronic and thermal Energies -687.046868 Eh
Sum of electronic and thermal Enthalpies -687.045924 Eh
Sum of electronic and thermal Free Energies -687.096405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5911 0.3588 -2.9962 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4525 -74.0561 -77.9500 0.2879 0.6215 2.0717

JOB |

Energies

Energy Value Units
SCF Done: -687.240232295 Eh

Energy Value Units
HF -687.2402323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5911 0.3588 -2.9962 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4525 -74.0561 -77.9500 0.2879 0.6215 2.0717

JOB |

Energies

Energy Value Units
SCF Done: -687.240232295 Eh

Energy Value Units
HF -687.2402323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5911 0.3588 -2.9962 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4525 -74.0561 -77.9500 0.2879 0.6215 2.0717

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -687.285472270 Eh

Energy Value Units
HF -687.2854723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6465 0.4279 -2.9597 3.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4885 -73.8294 -77.4857 0.2869 0.7853 2.1803

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