GENERAL INFO

Title: 000021429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14327
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: -462.873778610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6647 2.7660 0.0640 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4974 -64.1660 -68.0814 -7.1824 0.2645 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -462.873775837 Eh
Zero-point correction 0.190014 Eh
Thermal correction to Energy 0.200475 Eh
Thermal correction to Enthalpy 0.201419 Eh
Thermal correction to Gibbs Free Energy 0.153406 Eh
Sum of electronic and zero-point Energies -462.683761 Eh
Sum of electronic and thermal Energies -462.673301 Eh
Sum of electronic and thermal Enthalpies -462.672357 Eh
Sum of electronic and thermal Free Energies -462.720370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6485 -2.7816 0.0619 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0576 -64.4407 -68.0805 -7.0638 -0.2962 -0.0318

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