GENERAL INFO

Title: 000022546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30
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: -626.822948127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.0775 0.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9990 -104.0060 -102.0239 -0.0962 -0.0010 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -626.822920364 Eh
Zero-point correction 0.426498 Eh
Thermal correction to Energy 0.443745 Eh
Thermal correction to Enthalpy 0.444689 Eh
Thermal correction to Gibbs Free Energy 0.380221 Eh
Sum of electronic and zero-point Energies -626.396422 Eh
Sum of electronic and thermal Energies -626.379175 Eh
Sum of electronic and thermal Enthalpies -626.378231 Eh
Sum of electronic and thermal Free Energies -626.442700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0775 0.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9972 -104.0081 -102.0224 0.1046 0.0001 0.0005

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