GENERAL INFO

Title: 000117235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89671
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: -540.402667698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5835 -1.2713 0.8741 1.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6764 -74.6338 -76.5421 -1.4422 2.2936 3.4592

JOB |

Energies

Energy Value Units
SCF Done: -540.402670735 Eh
Zero-point correction 0.237757 Eh
Thermal correction to Energy 0.251193 Eh
Thermal correction to Enthalpy 0.252137 Eh
Thermal correction to Gibbs Free Energy 0.197678 Eh
Sum of electronic and zero-point Energies -540.164913 Eh
Sum of electronic and thermal Energies -540.151478 Eh
Sum of electronic and thermal Enthalpies -540.150534 Eh
Sum of electronic and thermal Free Energies -540.204992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5586 -1.2758 -0.8839 1.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6298 -74.7645 -76.5981 1.2840 2.2641 -3.5388

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