GENERAL INFO

Title: 000244011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22
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: -583.981112701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0888 0.0714 0.0284 0.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9522 -95.7869 -89.4381 -1.9223 0.2761 1.6122

JOB |

Energies

Energy Value Units
SCF Done: -583.981084204 Eh
Zero-point correction 0.328797 Eh
Thermal correction to Energy 0.343080 Eh
Thermal correction to Enthalpy 0.344024 Eh
Thermal correction to Gibbs Free Energy 0.287948 Eh
Sum of electronic and zero-point Energies -583.652288 Eh
Sum of electronic and thermal Energies -583.638005 Eh
Sum of electronic and thermal Enthalpies -583.637060 Eh
Sum of electronic and thermal Free Energies -583.693136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0873 0.0668 0.0427 0.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8843 -96.2073 -89.0742 -1.8121 -0.0353 0.3588

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