GENERAL INFO

Title: 000148299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80334
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: -539.182003013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.3752 0.0004 2.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8159 -62.6953 -75.2888 0.0000 0.0436 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -539.182003013 Eh
Zero-point correction 0.216019 Eh
Thermal correction to Energy 0.229239 Eh
Thermal correction to Enthalpy 0.230183 Eh
Thermal correction to Gibbs Free Energy 0.176740 Eh
Sum of electronic and zero-point Energies -538.965984 Eh
Sum of electronic and thermal Energies -538.952764 Eh
Sum of electronic and thermal Enthalpies -538.951820 Eh
Sum of electronic and thermal Free Energies -539.005263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3752 -0.0003 2.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8159 -62.7814 -75.2888 0.0000 -0.0436 0.0005

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