GENERAL INFO

Title: 000291898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20
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: -468.571872248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0669 -0.0401 -0.0793 0.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8044 -74.7344 -76.5822 0.2990 0.1051 -0.7323

JOB |

Energies

Energy Value Units
SCF Done: -468.571820625 Eh
Zero-point correction 0.283716 Eh
Thermal correction to Energy 0.298340 Eh
Thermal correction to Enthalpy 0.299284 Eh
Thermal correction to Gibbs Free Energy 0.244655 Eh
Sum of electronic and zero-point Energies -468.288104 Eh
Sum of electronic and thermal Energies -468.273481 Eh
Sum of electronic and thermal Enthalpies -468.272537 Eh
Sum of electronic and thermal Free Energies -468.327165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0550 0.0455 -0.0848 0.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7650 -74.7628 -76.5934 0.1323 0.1985 0.7182

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