GENERAL INFO

Title: 000091135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 1
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: -427.179462168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2955 -2.8832 0.1341 3.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5197 -65.1492 -60.4870 10.3467 0.7035 0.9001

JOB |

Energies

Energy Value Units
SCF Done: -427.179415322 Eh
Zero-point correction 0.225964 Eh
Thermal correction to Energy 0.239296 Eh
Thermal correction to Enthalpy 0.240240 Eh
Thermal correction to Gibbs Free Energy 0.183140 Eh
Sum of electronic and zero-point Energies -426.953451 Eh
Sum of electronic and thermal Energies -426.940120 Eh
Sum of electronic and thermal Enthalpies -426.939176 Eh
Sum of electronic and thermal Free Energies -426.996275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2721 2.7396 0.9405 3.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2821 -64.8612 -61.3551 10.2453 2.2974 -1.9585

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