GENERAL INFO

Title: 000137756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70744
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: -626.822264085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0407 -0.0125 0.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5999 -103.9551 -102.7762 0.0013 -0.0032 -0.4065

JOB |

Energies

Energy Value Units
SCF Done: -626.822186549 Eh
Zero-point correction 0.426057 Eh
Thermal correction to Energy 0.443399 Eh
Thermal correction to Enthalpy 0.444343 Eh
Thermal correction to Gibbs Free Energy 0.379361 Eh
Sum of electronic and zero-point Energies -626.396129 Eh
Sum of electronic and thermal Energies -626.378787 Eh
Sum of electronic and thermal Enthalpies -626.377843 Eh
Sum of electronic and thermal Free Energies -626.442826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0402 0.0142 0.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6002 -103.9188 -102.8143 0.0002 -0.0004 -0.4573

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