GENERAL INFO

Title: 000145606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79232
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: -615.288655624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.3066 -0.0004 6.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9741 -95.9904 -77.9496 0.0002 0.0002 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -615.288655626 Eh
Zero-point correction 0.233682 Eh
Thermal correction to Energy 0.244342 Eh
Thermal correction to Enthalpy 0.245287 Eh
Thermal correction to Gibbs Free Energy 0.197580 Eh
Sum of electronic and zero-point Energies -615.054974 Eh
Sum of electronic and thermal Energies -615.044313 Eh
Sum of electronic and thermal Enthalpies -615.043369 Eh
Sum of electronic and thermal Free Energies -615.091076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -6.3066 0.0004 6.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9741 -96.1782 -77.9496 -0.0004 0.0002 0.0011

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