GENERAL INFO

Title: 000095520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60899
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: -583.988390639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1913 0.2273 -0.0585 0.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9729 -89.2900 -96.2281 -0.4657 0.5706 0.0446

JOB |

Energies

Energy Value Units
SCF Done: -583.988397655 Eh
Zero-point correction 0.325016 Eh
Thermal correction to Energy 0.340481 Eh
Thermal correction to Enthalpy 0.341425 Eh
Thermal correction to Gibbs Free Energy 0.284749 Eh
Sum of electronic and zero-point Energies -583.663382 Eh
Sum of electronic and thermal Energies -583.647917 Eh
Sum of electronic and thermal Enthalpies -583.646973 Eh
Sum of electronic and thermal Free Energies -583.703648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1858 0.2321 0.0574 0.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9866 -89.3264 -96.2250 0.4595 0.6022 -0.0728

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