GENERAL INFO

Title: 000086895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57280
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: -583.973775785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0308 -0.0310 -0.1037 0.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2237 -90.5873 -94.5998 0.8008 1.3345 -2.6799

JOB |

Energies

Energy Value Units
SCF Done: -583.973749147 Eh
Zero-point correction 0.327226 Eh
Thermal correction to Energy 0.342886 Eh
Thermal correction to Enthalpy 0.343831 Eh
Thermal correction to Gibbs Free Energy 0.282741 Eh
Sum of electronic and zero-point Energies -583.646523 Eh
Sum of electronic and thermal Energies -583.630863 Eh
Sum of electronic and thermal Enthalpies -583.629918 Eh
Sum of electronic and thermal Free Energies -583.691008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0290 0.0229 -0.1063 0.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1775 -90.2049 -95.0361 0.6319 -1.2681 2.3549

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