GENERAL INFO

Title: 000299695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192262
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: -615.312137857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6409 -0.8431 -0.6918 2.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0275 -79.9963 -84.3914 -8.7789 -2.4429 1.0250

JOB |

Energies

Energy Value Units
SCF Done: -615.312178038 Eh
Zero-point correction 0.230358 Eh
Thermal correction to Energy 0.243236 Eh
Thermal correction to Enthalpy 0.244180 Eh
Thermal correction to Gibbs Free Energy 0.189494 Eh
Sum of electronic and zero-point Energies -615.081820 Eh
Sum of electronic and thermal Energies -615.068942 Eh
Sum of electronic and thermal Enthalpies -615.067998 Eh
Sum of electronic and thermal Free Energies -615.122684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6125 -0.9836 -0.6068 2.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9074 -80.2809 -84.6152 -9.2633 -1.2811 0.2436

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