GENERAL INFO

Title: 000209102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.416410295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4539 0.0038 -0.0383 0.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7646 -77.4215 -72.0610 -1.3965 0.9364 2.9745

JOB |

Energies

Energy Value Units
SCF Done: -467.416417169 Eh
Zero-point correction 0.265316 Eh
Thermal correction to Energy 0.278157 Eh
Thermal correction to Enthalpy 0.279101 Eh
Thermal correction to Gibbs Free Energy 0.226456 Eh
Sum of electronic and zero-point Energies -467.151101 Eh
Sum of electronic and thermal Energies -467.138261 Eh
Sum of electronic and thermal Enthalpies -467.137316 Eh
Sum of electronic and thermal Free Energies -467.189961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4530 -0.0060 -0.0442 0.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8122 -78.2832 -71.2728 -1.3004 0.6544 2.0384

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