GENERAL INFO

Title: 000087876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56868
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: -539.194726620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5414 0.2016 0.0719 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2860 -63.1006 -75.7243 3.6569 0.4337 0.9336

JOB |

Energies

Energy Value Units
SCF Done: -539.194738751 Eh
Zero-point correction 0.217489 Eh
Thermal correction to Energy 0.229994 Eh
Thermal correction to Enthalpy 0.230938 Eh
Thermal correction to Gibbs Free Energy 0.178114 Eh
Sum of electronic and zero-point Energies -538.977250 Eh
Sum of electronic and thermal Energies -538.964745 Eh
Sum of electronic and thermal Enthalpies -538.963801 Eh
Sum of electronic and thermal Free Energies -539.016624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5432 0.1893 0.0135 2.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0539 -63.0678 -75.8004 -3.8116 0.0254 -0.0388

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