GENERAL INFO

Title: 000086003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53872
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: -540.410425547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9308 -4.9853 -0.3361 5.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8868 -79.9187 -70.2302 12.2752 0.5909 -0.7695

JOB |

Energies

Energy Value Units
SCF Done: -540.410413328 Eh
Zero-point correction 0.242898 Eh
Thermal correction to Energy 0.253779 Eh
Thermal correction to Enthalpy 0.254723 Eh
Thermal correction to Gibbs Free Energy 0.205402 Eh
Sum of electronic and zero-point Energies -540.167516 Eh
Sum of electronic and thermal Energies -540.156634 Eh
Sum of electronic and thermal Enthalpies -540.155690 Eh
Sum of electronic and thermal Free Energies -540.205011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8110 5.0388 0.1559 5.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4519 -80.8565 -70.1832 -12.4490 -0.1114 -0.2638

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