GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C7H6O
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: -345.069768201 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -345.069768201 Eh

Energy Value Units
HF -345.0697682 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -345.069768201 Eh
Zero-point correction 0.109421 Eh
Thermal correction to Energy 0.115786 Eh
Thermal correction to Enthalpy 0.116730 Eh
Thermal correction to Gibbs Free Energy 0.078706 Eh
Sum of electronic and zero-point Energies -344.960347 Eh
Sum of electronic and thermal Energies -344.953982 Eh
Sum of electronic and thermal Enthalpies -344.953038 Eh
Sum of electronic and thermal Free Energies -344.991062 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7072 1.6491 -0.0005 4.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6012 -39.5553 -48.6588 -4.3006 0.0008 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -345.069768201 Eh

Energy Value Units
HF -345.0697682 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -345.069768201 Eh

Energy Value Units
HF -345.0697682 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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