GENERAL INFO

Title: 000092770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -539.198072540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4282 4.5429 -1.6365 5.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3298 -81.6112 -71.9928 -2.5169 0.3534 3.5755

JOB |

Energies

Energy Value Units
SCF Done: -539.198083846 Eh
Zero-point correction 0.218532 Eh
Thermal correction to Energy 0.229154 Eh
Thermal correction to Enthalpy 0.230098 Eh
Thermal correction to Gibbs Free Energy 0.182853 Eh
Sum of electronic and zero-point Energies -538.979552 Eh
Sum of electronic and thermal Energies -538.968930 Eh
Sum of electronic and thermal Enthalpies -538.967986 Eh
Sum of electronic and thermal Free Energies -539.015230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3721 -4.6776 1.2626 5.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1990 -82.7337 -71.3581 2.3184 -0.0294 2.5992

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