GENERAL INFO

Title: 000231235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.291182872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7801 0.0001 0.0002 0.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0801 -101.0649 -81.4856 0.0012 0.0004 0.5704

JOB |

Energies

Energy Value Units
SCF Done: -615.291185270 Eh
Zero-point correction 0.228152 Eh
Thermal correction to Energy 0.241617 Eh
Thermal correction to Enthalpy 0.242561 Eh
Thermal correction to Gibbs Free Energy 0.188029 Eh
Sum of electronic and zero-point Energies -615.063033 Eh
Sum of electronic and thermal Energies -615.049568 Eh
Sum of electronic and thermal Enthalpies -615.048624 Eh
Sum of electronic and thermal Free Energies -615.103156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7801 -0.0001 0.0002 0.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2409 -101.0511 -81.4994 -0.0005 0.0000 -0.7708

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