GENERAL INFO

Title: 000143342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75679
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: -427.183637826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1874 1.3351 0.6644 1.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8211 -63.0484 -62.0331 -3.6245 -1.0106 -0.2782

JOB |

Energies

Energy Value Units
SCF Done: -427.183671494 Eh
Zero-point correction 0.233801 Eh
Thermal correction to Energy 0.243461 Eh
Thermal correction to Enthalpy 0.244405 Eh
Thermal correction to Gibbs Free Energy 0.198517 Eh
Sum of electronic and zero-point Energies -426.949871 Eh
Sum of electronic and thermal Energies -426.940211 Eh
Sum of electronic and thermal Enthalpies -426.939267 Eh
Sum of electronic and thermal Free Energies -426.985155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1614 1.4240 -0.4532 1.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7067 -63.2798 -61.9724 3.6502 -0.3764 0.1725

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