GENERAL INFO

Title: ts-910-s_(correct)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275875
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7NO
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
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: -362.280648529 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -362.286483208 Eh

Energy Value Units
HF -362.2864832 Eh

Spin

S^2

S**2 before annihilation = 0.6649

JOB |

Energies

Energy Value Units
SCF Done: -362.291236895 Eh

Spin

S^2

S**2 before annihilation = 0.8617

JOB |

Energies

Energy Value Units
SCF Done: -362.291236895 Eh
Zero-point correction 0.113666 Eh
Thermal correction to Energy 0.121241 Eh
Thermal correction to Enthalpy 0.122185 Eh
Thermal correction to Gibbs Free Energy 0.081789 Eh
Sum of electronic and zero-point Energies -362.177571 Eh
Sum of electronic and thermal Energies -362.169996 Eh
Sum of electronic and thermal Enthalpies -362.169051 Eh
Sum of electronic and thermal Free Energies -362.209448 Eh

Spin

S^2

S**2 before annihilation = 0.8617

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -362.291236895 Eh

Energy Value Units
HF -362.2912369 Eh

Spin

S^2

S**2 before annihilation = 0.8617

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8807 0.4491 -0.8441 3.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0501 -45.1043 -47.7129 1.3038 2.1149 1.8717

JOB |

Energies

Energy Value Units
SCF Done: -362.291236895 Eh

Energy Value Units
HF -362.2912369 Eh

Spin

S^2

S**2 before annihilation = 0.8617

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8807 0.4491 -0.8441 3.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0501 -45.1043 -47.7129 1.3038 2.1149 1.8717

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