GENERAL INFO

Title: 000142989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75955
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: -353.229479779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0977 -0.0111 0.0497 0.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1855 -60.8237 -57.2694 1.1875 -0.1798 0.2200

JOB |

Energies

Energy Value Units
SCF Done: -353.229485663 Eh
Zero-point correction 0.245354 Eh
Thermal correction to Energy 0.257730 Eh
Thermal correction to Enthalpy 0.258675 Eh
Thermal correction to Gibbs Free Energy 0.206000 Eh
Sum of electronic and zero-point Energies -352.984132 Eh
Sum of electronic and thermal Energies -352.971755 Eh
Sum of electronic and thermal Enthalpies -352.970811 Eh
Sum of electronic and thermal Free Energies -353.023486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0978 0.0120 -0.0492 0.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1951 -60.8282 -57.2600 -1.1984 0.1530 0.1433

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