GENERAL INFO

Title: 000010224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62882
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: -583.987325666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2166 -0.1416 -0.1627 0.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7476 -87.9277 -95.8653 0.9266 -1.1274 0.7126

JOB |

Energies

Energy Value Units
SCF Done: -583.987324284 Eh
Zero-point correction 0.327634 Eh
Thermal correction to Energy 0.342566 Eh
Thermal correction to Enthalpy 0.343510 Eh
Thermal correction to Gibbs Free Energy 0.285697 Eh
Sum of electronic and zero-point Energies -583.659691 Eh
Sum of electronic and thermal Energies -583.644758 Eh
Sum of electronic and thermal Enthalpies -583.643814 Eh
Sum of electronic and thermal Free Energies -583.701627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2113 -0.1446 -0.1669 0.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8057 -87.9667 -95.8076 0.9746 -1.2363 0.7261

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