GENERAL INFO

Title: 000179153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110271
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: -539.179082583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4140 -1.4876 -0.4879 1.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3507 -68.5707 -71.5752 1.1300 -0.0923 -1.2248

JOB |

Energies

Energy Value Units
SCF Done: -539.179082991 Eh
Zero-point correction 0.216813 Eh
Thermal correction to Energy 0.228957 Eh
Thermal correction to Enthalpy 0.229901 Eh
Thermal correction to Gibbs Free Energy 0.178895 Eh
Sum of electronic and zero-point Energies -538.962270 Eh
Sum of electronic and thermal Energies -538.950126 Eh
Sum of electronic and thermal Enthalpies -538.949182 Eh
Sum of electronic and thermal Free Energies -539.000188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5348 1.4607 0.4503 1.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0881 -68.9516 -71.4058 -1.2521 0.0998 -1.1468

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