GENERAL INFO

Title: 000034671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.055406073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9266 0.2827 -0.1570 0.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7833 -61.4871 -63.3309 0.6400 -0.1202 1.4925

JOB |

Energies

Energy Value Units
SCF Done: -390.055403237 Eh
Zero-point correction 0.226897 Eh
Thermal correction to Energy 0.239762 Eh
Thermal correction to Enthalpy 0.240707 Eh
Thermal correction to Gibbs Free Energy 0.186779 Eh
Sum of electronic and zero-point Energies -389.828506 Eh
Sum of electronic and thermal Energies -389.815641 Eh
Sum of electronic and thermal Enthalpies -389.814697 Eh
Sum of electronic and thermal Free Energies -389.868624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9249 -0.2596 0.2005 0.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8551 -61.0605 -63.7693 -0.5986 0.1839 1.1364

Report data Creative Commons License
This HTML file Creative Commons License