GENERAL INFO

Title: 000082001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2
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: -499.945042958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9874 -0.2035 0.1656 1.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0802 -64.3813 -67.2221 9.7488 -5.6554 -3.4848

JOB |

Energies

Energy Value Units
SCF Done: -499.945041104 Eh
Zero-point correction 0.188557 Eh
Thermal correction to Energy 0.199793 Eh
Thermal correction to Enthalpy 0.200737 Eh
Thermal correction to Gibbs Free Energy 0.151776 Eh
Sum of electronic and zero-point Energies -499.756484 Eh
Sum of electronic and thermal Energies -499.745248 Eh
Sum of electronic and thermal Enthalpies -499.744304 Eh
Sum of electronic and thermal Free Energies -499.793265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9782 0.1907 0.2258 1.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3393 -62.8559 -68.6904 10.9096 3.1061 2.1954

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