GENERAL INFO

Title: 000156797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95356
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: -502.345229987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6626 -1.5036 0.3666 1.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3099 -63.3907 -71.6534 1.8751 2.5087 0.3003

JOB |

Energies

Energy Value Units
SCF Done: -502.345228082 Eh
Zero-point correction 0.236351 Eh
Thermal correction to Energy 0.247257 Eh
Thermal correction to Enthalpy 0.248202 Eh
Thermal correction to Gibbs Free Energy 0.200735 Eh
Sum of electronic and zero-point Energies -502.108877 Eh
Sum of electronic and thermal Energies -502.097971 Eh
Sum of electronic and thermal Enthalpies -502.097026 Eh
Sum of electronic and thermal Free Energies -502.144493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5587 -1.5492 -0.3484 1.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1133 -63.5348 -71.5608 -1.8615 2.6763 -0.3067

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