GENERAL INFO

Title: 000016269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18
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: -353.250369043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 0.0327 0.0575 0.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3252 -59.5133 -57.8505 -0.2868 0.0034 0.2968

JOB |

Energies

Energy Value Units
SCF Done: -353.250363263 Eh
Zero-point correction 0.249208 Eh
Thermal correction to Energy 0.259195 Eh
Thermal correction to Enthalpy 0.260139 Eh
Thermal correction to Gibbs Free Energy 0.213258 Eh
Sum of electronic and zero-point Energies -353.001156 Eh
Sum of electronic and thermal Energies -352.991169 Eh
Sum of electronic and thermal Enthalpies -352.990224 Eh
Sum of electronic and thermal Free Energies -353.037106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 -0.0321 0.0578 0.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3231 -59.5185 -57.8442 -0.2853 0.0023 -0.2797

Report data Creative Commons License
This HTML file Creative Commons License