GENERAL INFO

Title: 000141411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -584.006328144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 -0.0394 -0.0615 0.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0231 -92.2037 -91.8827 0.0471 0.3034 -0.2143

JOB |

Energies

Energy Value Units
SCF Done: -584.006073343 Eh
Zero-point correction 0.336841 Eh
Thermal correction to Energy 0.347540 Eh
Thermal correction to Enthalpy 0.348484 Eh
Thermal correction to Gibbs Free Energy 0.302038 Eh
Sum of electronic and zero-point Energies -583.669233 Eh
Sum of electronic and thermal Energies -583.658534 Eh
Sum of electronic and thermal Enthalpies -583.657590 Eh
Sum of electronic and thermal Free Energies -583.704036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 0.0400 -0.0608 0.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0310 -92.2095 -91.8724 0.0292 -0.2980 0.1982

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