GENERAL INFO

Title: 000226409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144145
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: -583.994378245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2002 0.0000 -0.0414 0.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6176 -89.5500 -96.0265 0.0000 -0.1681 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -583.994378656 Eh
Zero-point correction 0.325045 Eh
Thermal correction to Energy 0.341387 Eh
Thermal correction to Enthalpy 0.342331 Eh
Thermal correction to Gibbs Free Energy 0.283598 Eh
Sum of electronic and zero-point Energies -583.669333 Eh
Sum of electronic and thermal Energies -583.652992 Eh
Sum of electronic and thermal Enthalpies -583.652048 Eh
Sum of electronic and thermal Free Energies -583.710780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2003 0.0000 0.0409 0.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6003 -89.5500 -96.0278 0.0000 -0.1461 -0.0001

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