GENERAL INFO

Title: 000071841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.310715414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8240 1.3628 1.2991 2.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6692 -82.9781 -85.4718 5.2909 4.7700 1.9969

JOB |

Energies

Energy Value Units
SCF Done: -615.310719425 Eh
Zero-point correction 0.226051 Eh
Thermal correction to Energy 0.240186 Eh
Thermal correction to Enthalpy 0.241130 Eh
Thermal correction to Gibbs Free Energy 0.183437 Eh
Sum of electronic and zero-point Energies -615.084668 Eh
Sum of electronic and thermal Energies -615.070534 Eh
Sum of electronic and thermal Enthalpies -615.069590 Eh
Sum of electronic and thermal Free Energies -615.127282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8791 1.8548 -0.1072 2.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0870 -81.2805 -86.3548 -7.4387 1.2624 0.4326

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