GENERAL INFO

Title: 000094247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -537.933998857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 0.6644 -0.4169 1.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1805 -72.9128 -61.3098 2.5609 3.8689 0.3803

JOB |

Energies

Energy Value Units
SCF Done: -537.934009955 Eh
Zero-point correction 0.195006 Eh
Thermal correction to Energy 0.206531 Eh
Thermal correction to Enthalpy 0.207476 Eh
Thermal correction to Gibbs Free Energy 0.154840 Eh
Sum of electronic and zero-point Energies -537.739004 Eh
Sum of electronic and thermal Energies -537.727478 Eh
Sum of electronic and thermal Enthalpies -537.726534 Eh
Sum of electronic and thermal Free Energies -537.779170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 -0.2749 0.5795 1.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4444 -61.9489 -72.5305 -5.3831 -1.4660 -0.1700

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