GENERAL INFO

Title: 000012395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32
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: -627.978757470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1371 0.4099 -0.0460 0.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1374 -104.9459 -102.1770 3.1280 0.2095 -0.9229

JOB |

Energies

Energy Value Units
SCF Done: -627.978787789 Eh
Zero-point correction 0.441357 Eh
Thermal correction to Energy 0.463170 Eh
Thermal correction to Enthalpy 0.464114 Eh
Thermal correction to Gibbs Free Energy 0.386711 Eh
Sum of electronic and zero-point Energies -627.537431 Eh
Sum of electronic and thermal Energies -627.515618 Eh
Sum of electronic and thermal Enthalpies -627.514674 Eh
Sum of electronic and thermal Free Energies -627.592076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1369 -0.4126 -0.0110 0.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1691 -104.7817 -102.3540 3.1600 -0.4756 1.1451

Report data Creative Commons License
This HTML file Creative Commons License