GENERAL INFO

Title: 000041310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34
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: -629.200606437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 0.0850 -0.0754 0.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6410 -106.3131 -107.1487 0.4717 0.6725 -0.8312

JOB |

Energies

Energy Value Units
SCF Done: -629.200656476 Eh
Zero-point correction 0.464280 Eh
Thermal correction to Energy 0.486670 Eh
Thermal correction to Enthalpy 0.487614 Eh
Thermal correction to Gibbs Free Energy 0.409286 Eh
Sum of electronic and zero-point Energies -628.736376 Eh
Sum of electronic and thermal Energies -628.713986 Eh
Sum of electronic and thermal Enthalpies -628.713042 Eh
Sum of electronic and thermal Free Energies -628.791371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 -0.0827 0.0778 0.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6431 -106.3609 -107.0932 -0.4968 -0.6534 -0.8567

Report data Creative Commons License
This HTML file Creative Commons License