GENERAL INFO

Title: 000297894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.412724757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0915 1.3016 -0.0052 1.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5735 -76.1097 -72.0486 -4.7102 0.0008 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -540.412811311 Eh
Zero-point correction 0.242081 Eh
Thermal correction to Energy 0.253671 Eh
Thermal correction to Enthalpy 0.254615 Eh
Thermal correction to Gibbs Free Energy 0.205478 Eh
Sum of electronic and zero-point Energies -540.170731 Eh
Sum of electronic and thermal Energies -540.159140 Eh
Sum of electronic and thermal Enthalpies -540.158196 Eh
Sum of electronic and thermal Free Energies -540.207333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0044 -1.3705 0.0010 1.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9627 -76.6643 -72.0486 -4.2837 0.0191 0.0278

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