GENERAL INFO

Title: 000069706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.403917261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5016 -0.0013 3.0447 3.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8690 -87.3712 -72.4380 0.0010 3.6650 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -540.403921152 Eh
Zero-point correction 0.237825 Eh
Thermal correction to Energy 0.251143 Eh
Thermal correction to Enthalpy 0.252087 Eh
Thermal correction to Gibbs Free Energy 0.199238 Eh
Sum of electronic and zero-point Energies -540.166096 Eh
Sum of electronic and thermal Energies -540.152778 Eh
Sum of electronic and thermal Enthalpies -540.151834 Eh
Sum of electronic and thermal Free Energies -540.204683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5878 -0.0001 2.9718 3.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2369 -87.3712 -71.9976 0.0000 -3.7225 -0.0002

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