GENERAL INFO

Title: 000067526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41202
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: -628.002859284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0001 -0.0069 0.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7569 -104.3120 -105.3864 -0.0290 0.4035 0.2182

JOB |

Energies

Energy Value Units
SCF Done: -628.002865494 Eh
Zero-point correction 0.447873 Eh
Thermal correction to Energy 0.466467 Eh
Thermal correction to Enthalpy 0.467411 Eh
Thermal correction to Gibbs Free Energy 0.401359 Eh
Sum of electronic and zero-point Energies -627.554992 Eh
Sum of electronic and thermal Energies -627.536399 Eh
Sum of electronic and thermal Enthalpies -627.535454 Eh
Sum of electronic and thermal Free Energies -627.601506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.0001 0.0069 0.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7556 -104.3096 -105.3900 0.0261 0.4030 -0.2124

Report data Creative Commons License
This HTML file Creative Commons License