GENERAL INFO

Title: 000275703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -385.525075604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4967 1.1782 -0.3268 3.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6504 -51.8535 -51.3519 3.5415 -0.5532 0.6669

JOB |

Energies

Energy Value Units
SCF Done: -385.525092065 Eh
Zero-point correction 0.160614 Eh
Thermal correction to Energy 0.167132 Eh
Thermal correction to Enthalpy 0.168076 Eh
Thermal correction to Gibbs Free Energy 0.130006 Eh
Sum of electronic and zero-point Energies -385.364478 Eh
Sum of electronic and thermal Energies -385.357960 Eh
Sum of electronic and thermal Enthalpies -385.357016 Eh
Sum of electronic and thermal Free Energies -385.395086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6080 -0.6897 -0.4759 3.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6516 -51.1049 -51.3823 2.0141 1.1537 -0.6998

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