GENERAL INFO

Title: 000074846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -614.112675315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1803 -0.0016 0.0018 3.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1824 -66.6937 -83.6604 0.0142 -0.0017 0.9578

JOB |

Energies

Energy Value Units
SCF Done: -614.112672130 Eh
Zero-point correction 0.209516 Eh
Thermal correction to Energy 0.221411 Eh
Thermal correction to Enthalpy 0.222355 Eh
Thermal correction to Gibbs Free Energy 0.172035 Eh
Sum of electronic and zero-point Energies -613.903156 Eh
Sum of electronic and thermal Energies -613.891261 Eh
Sum of electronic and thermal Enthalpies -613.890317 Eh
Sum of electronic and thermal Free Energies -613.940638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1803 0.0018 0.0017 3.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3432 -66.7547 -83.5990 0.0150 0.0007 -1.3983

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