GENERAL INFO

Title: 000036308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23866
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: -427.180472408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4694 -2.5227 -0.8802 3.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9561 -64.2264 -63.6964 10.4671 3.6565 -0.7632

JOB |

Energies

Energy Value Units
SCF Done: -427.180435163 Eh
Zero-point correction 0.226731 Eh
Thermal correction to Energy 0.239621 Eh
Thermal correction to Enthalpy 0.240566 Eh
Thermal correction to Gibbs Free Energy 0.186233 Eh
Sum of electronic and zero-point Energies -426.953704 Eh
Sum of electronic and thermal Energies -426.940814 Eh
Sum of electronic and thermal Enthalpies -426.939870 Eh
Sum of electronic and thermal Free Energies -426.994202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4587 2.6004 -0.6543 3.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3967 -64.7048 -63.4905 11.0970 -2.8996 0.5809

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