GENERAL INFO

Title: 000143053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14
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: -350.778026075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0935 0.1899 0.1630 0.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0156 -57.0304 -55.4427 -3.4385 -0.1824 1.6583

JOB |

Energies

Energy Value Units
SCF Done: -350.778008023 Eh
Zero-point correction 0.199365 Eh
Thermal correction to Energy 0.210449 Eh
Thermal correction to Enthalpy 0.211393 Eh
Thermal correction to Gibbs Free Energy 0.161806 Eh
Sum of electronic and zero-point Energies -350.578643 Eh
Sum of electronic and thermal Energies -350.567559 Eh
Sum of electronic and thermal Enthalpies -350.566615 Eh
Sum of electronic and thermal Free Energies -350.616202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0915 0.1862 0.1683 0.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0342 -57.1331 -55.3801 -3.4711 -0.2004 1.5708

Report data Creative Commons License
This HTML file Creative Commons License