GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342877
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C11H13NO
Calculation type: Geometry optimization Minimum
Method(s): UM06
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: -556.108707165 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -556.108707165 Eh

Energy Value Units
HF -556.1087072 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9863 -4.2174 1.5803 4.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4301 -79.1824 -80.0921 -0.1988 1.1216 4.5349

JOB |

Energies

Energy Value Units
SCF Done: -556.108707165 Eh
Zero-point correction 0.218736 Eh
Thermal correction to Energy 0.229733 Eh
Thermal correction to Enthalpy 0.230677 Eh
Thermal correction to Gibbs Free Energy 0.181578 Eh
Sum of electronic and zero-point Energies -555.889971 Eh
Sum of electronic and thermal Energies -555.878974 Eh
Sum of electronic and thermal Enthalpies -555.878030 Eh
Sum of electronic and thermal Free Energies -555.927130 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9863 -4.2174 1.5803 4.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4301 -79.1824 -80.0921 -0.1988 1.1216 4.5349

JOB |

Energies

Energy Value Units
SCF Done: -556.108707165 Eh

Energy Value Units
HF -556.1087072 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -556.108707165 Eh

Energy Value Units
HF -556.1087072 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Report data Creative Commons License
This HTML file Creative Commons License