GENERAL INFO

Title: 000136346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69697
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: -539.215370183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2949 -70.4038 -75.1572 -10.8916 0.1542 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -539.215318052 Eh
Zero-point correction 0.214235 Eh
Thermal correction to Energy 0.228195 Eh
Thermal correction to Enthalpy 0.229139 Eh
Thermal correction to Gibbs Free Energy 0.175056 Eh
Sum of electronic and zero-point Energies -539.001083 Eh
Sum of electronic and thermal Energies -538.987123 Eh
Sum of electronic and thermal Enthalpies -538.986179 Eh
Sum of electronic and thermal Free Energies -539.040262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3094 -73.3929 -75.1550 -9.2491 0.0184 -0.0482

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