GENERAL INFO

Title: 000137879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20
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: -468.603614135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0251 -0.2345 -0.0841 0.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3227 -74.8640 -75.4856 -0.1085 0.1381 1.1276

JOB |

Energies

Energy Value Units
SCF Done: -468.603620867 Eh
Zero-point correction 0.291493 Eh
Thermal correction to Energy 0.303082 Eh
Thermal correction to Enthalpy 0.304026 Eh
Thermal correction to Gibbs Free Energy 0.253988 Eh
Sum of electronic and zero-point Energies -468.312128 Eh
Sum of electronic and thermal Energies -468.300539 Eh
Sum of electronic and thermal Enthalpies -468.299594 Eh
Sum of electronic and thermal Free Energies -468.349633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0278 0.2287 0.0973 0.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3237 -74.9892 -75.3553 0.1146 -0.1287 1.1552

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