GENERAL INFO

Title: 000009989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7930
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: -540.385726772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7256 0.2773 0.0363 2.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1852 -71.1261 -73.4773 4.8800 2.6189 -1.6775

JOB |

Energies

Energy Value Units
SCF Done: -540.385700325 Eh
Zero-point correction 0.235809 Eh
Thermal correction to Energy 0.250780 Eh
Thermal correction to Enthalpy 0.251724 Eh
Thermal correction to Gibbs Free Energy 0.191000 Eh
Sum of electronic and zero-point Energies -540.149891 Eh
Sum of electronic and thermal Energies -540.134920 Eh
Sum of electronic and thermal Enthalpies -540.133976 Eh
Sum of electronic and thermal Free Energies -540.194700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7233 0.2899 0.0805 2.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4553 -70.8060 -73.6915 4.6915 2.7570 -1.4357

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