GENERAL INFO

Title: 000100031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82321
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: -539.146309162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0498 -2.5672 -0.8196 3.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2648 -78.0614 -72.2278 4.6910 4.1269 5.3118

JOB |

Energies

Energy Value Units
SCF Done: -539.146314682 Eh
Zero-point correction 0.215821 Eh
Thermal correction to Energy 0.228282 Eh
Thermal correction to Enthalpy 0.229226 Eh
Thermal correction to Gibbs Free Energy 0.176882 Eh
Sum of electronic and zero-point Energies -538.930494 Eh
Sum of electronic and thermal Energies -538.918033 Eh
Sum of electronic and thermal Enthalpies -538.917089 Eh
Sum of electronic and thermal Free Energies -538.969432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9476 -2.3193 -1.5135 3.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7408 -80.1324 -70.9964 3.8903 5.3067 3.0711

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