GENERAL INFO

Title: 000035860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -502.334640048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 1.4110 0.2342 1.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7917 -74.6391 -65.9401 -4.2176 0.1555 0.9909

JOB |

Energies

Energy Value Units
SCF Done: -502.334647970 Eh
Zero-point correction 0.232017 Eh
Thermal correction to Energy 0.245638 Eh
Thermal correction to Enthalpy 0.246582 Eh
Thermal correction to Gibbs Free Energy 0.188879 Eh
Sum of electronic and zero-point Energies -502.102630 Eh
Sum of electronic and thermal Energies -502.089010 Eh
Sum of electronic and thermal Enthalpies -502.088066 Eh
Sum of electronic and thermal Free Energies -502.145769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 -1.4228 -0.1455 1.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7650 -74.5374 -66.0960 4.1451 -0.3992 1.4796

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