GENERAL INFO

Title: 000102765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.448631487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4079 -0.5509 -0.4209 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4269 -80.9623 -84.9813 -8.4999 -1.1283 -0.8996

JOB |

Energies

Energy Value Units
SCF Done: -616.448582278 Eh
Zero-point correction 0.250149 Eh
Thermal correction to Energy 0.264603 Eh
Thermal correction to Enthalpy 0.265547 Eh
Thermal correction to Gibbs Free Energy 0.207287 Eh
Sum of electronic and zero-point Energies -616.198434 Eh
Sum of electronic and thermal Energies -616.183980 Eh
Sum of electronic and thermal Enthalpies -616.183035 Eh
Sum of electronic and thermal Free Energies -616.241295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4060 0.4761 0.5092 1.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5347 -80.7310 -85.0965 8.2463 2.2702 -0.2924

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