GENERAL INFO

Title: 000136452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.743887898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1445 0.1469 -0.0101 0.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8623 -76.7805 -76.4507 -3.1330 0.1176 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -469.743883588 Eh
Zero-point correction 0.306272 Eh
Thermal correction to Energy 0.322033 Eh
Thermal correction to Enthalpy 0.322977 Eh
Thermal correction to Gibbs Free Energy 0.261063 Eh
Sum of electronic and zero-point Energies -469.437612 Eh
Sum of electronic and thermal Energies -469.421851 Eh
Sum of electronic and thermal Enthalpies -469.420907 Eh
Sum of electronic and thermal Free Energies -469.482821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 -0.1478 -0.0074 0.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8898 -76.8154 -76.4513 -3.1521 -0.0537 0.0094

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