GENERAL INFO

Title: 000227617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.242684078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6111 -3.2181 -0.3987 3.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5546 -71.4407 -67.3436 4.1435 0.4368 0.1232

JOB |

Energies

Energy Value Units
SCF Done: -465.242687180 Eh
Zero-point correction 0.234245 Eh
Thermal correction to Energy 0.246776 Eh
Thermal correction to Enthalpy 0.247720 Eh
Thermal correction to Gibbs Free Energy 0.194742 Eh
Sum of electronic and zero-point Energies -465.008442 Eh
Sum of electronic and thermal Energies -464.995911 Eh
Sum of electronic and thermal Enthalpies -464.994967 Eh
Sum of electronic and thermal Free Energies -465.047945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5647 -3.2439 -0.3739 3.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4008 -71.7954 -67.3522 4.0625 0.4369 0.1006

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