GENERAL INFO

Title: 000010315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
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: -462.867522240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 -2.9384 0.0091 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3686 -66.5951 -68.3993 3.6452 0.0098 0.0406

JOB |

Energies

Energy Value Units
SCF Done: -462.867524339 Eh
Zero-point correction 0.190975 Eh
Thermal correction to Energy 0.201796 Eh
Thermal correction to Enthalpy 0.202740 Eh
Thermal correction to Gibbs Free Energy 0.153038 Eh
Sum of electronic and zero-point Energies -462.676549 Eh
Sum of electronic and thermal Energies -462.665729 Eh
Sum of electronic and thermal Enthalpies -462.664785 Eh
Sum of electronic and thermal Free Energies -462.714487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3015 -2.9555 0.0033 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8179 -66.8396 -68.3991 3.0380 0.0194 0.0418

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