GENERAL INFO

Title: 000089460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58037
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: -539.208839906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.4601 -0.0020 3.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3685 -74.3911 -66.5763 0.0017 -0.1012 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -539.208837135 Eh
Zero-point correction 0.216811 Eh
Thermal correction to Energy 0.228228 Eh
Thermal correction to Enthalpy 0.229173 Eh
Thermal correction to Gibbs Free Energy 0.180261 Eh
Sum of electronic and zero-point Energies -538.992027 Eh
Sum of electronic and thermal Energies -538.980609 Eh
Sum of electronic and thermal Enthalpies -538.979665 Eh
Sum of electronic and thermal Free Energies -539.028577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.4601 0.0002 3.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3688 -74.7635 -66.5760 -0.0001 -0.0167 -0.0005

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