GENERAL INFO

Title: 000081478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -465.186327533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3888 -1.2180 -0.4700 1.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6360 -67.2028 -67.3667 -4.3358 1.8217 -1.4483

JOB |

Energies

Energy Value Units
SCF Done: -465.186308005 Eh
Zero-point correction 0.230789 Eh
Thermal correction to Energy 0.244269 Eh
Thermal correction to Enthalpy 0.245213 Eh
Thermal correction to Gibbs Free Energy 0.190312 Eh
Sum of electronic and zero-point Energies -464.955519 Eh
Sum of electronic and thermal Energies -464.942039 Eh
Sum of electronic and thermal Enthalpies -464.941095 Eh
Sum of electronic and thermal Free Energies -464.995996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4494 -1.0679 0.6250 1.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4717 -66.4167 -67.9528 4.2740 1.2887 1.1926

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