GENERAL INFO

Title: 000250095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157901
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: -615.342913828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1003 1.4630 1.4455 2.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8891 -78.1631 -88.0901 -2.3432 -6.3381 -5.5057

JOB |

Energies

Energy Value Units
SCF Done: -615.342915955 Eh
Zero-point correction 0.230890 Eh
Thermal correction to Energy 0.243803 Eh
Thermal correction to Enthalpy 0.244747 Eh
Thermal correction to Gibbs Free Energy 0.189932 Eh
Sum of electronic and zero-point Energies -615.112026 Eh
Sum of electronic and thermal Energies -615.099113 Eh
Sum of electronic and thermal Enthalpies -615.098169 Eh
Sum of electronic and thermal Free Energies -615.152984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1019 1.4371 -1.4711 2.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9177 -78.0756 -88.1808 2.0352 -6.2292 5.3750

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