GENERAL INFO

Title: 000095287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61102
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: -539.181444058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5326 2.7930 0.1497 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7483 -76.9989 -74.2193 -3.0039 0.0181 -0.1899

JOB |

Energies

Energy Value Units
SCF Done: -539.181435731 Eh
Zero-point correction 0.216175 Eh
Thermal correction to Energy 0.228923 Eh
Thermal correction to Enthalpy 0.229867 Eh
Thermal correction to Gibbs Free Energy 0.175477 Eh
Sum of electronic and zero-point Energies -538.965261 Eh
Sum of electronic and thermal Energies -538.952513 Eh
Sum of electronic and thermal Enthalpies -538.951569 Eh
Sum of electronic and thermal Free Energies -539.005959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4923 -2.8169 0.0988 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3251 -77.1085 -74.2106 3.6996 -0.2618 0.0945

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