GENERAL INFO

Title: 000085453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54255
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: -540.387438313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1070 1.5343 -0.8256 1.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5200 -78.2052 -71.9379 1.0700 0.2099 3.8416

JOB |

Energies

Energy Value Units
SCF Done: -540.387428443 Eh
Zero-point correction 0.240486 Eh
Thermal correction to Energy 0.253251 Eh
Thermal correction to Enthalpy 0.254195 Eh
Thermal correction to Gibbs Free Energy 0.199560 Eh
Sum of electronic and zero-point Energies -540.146943 Eh
Sum of electronic and thermal Energies -540.134178 Eh
Sum of electronic and thermal Enthalpies -540.133233 Eh
Sum of electronic and thermal Free Energies -540.187868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1091 1.5068 0.8745 1.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4993 -77.9901 -72.1944 -1.0815 0.1091 -4.0358

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