GENERAL INFO

Title: 000035411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24442
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: -353.255003565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0421 -0.0245 0.0757 0.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7539 -59.2854 -58.9660 -0.2248 0.0418 0.1106

JOB |

Energies

Energy Value Units
SCF Done: -353.254998114 Eh
Zero-point correction 0.249979 Eh
Thermal correction to Energy 0.259951 Eh
Thermal correction to Enthalpy 0.260895 Eh
Thermal correction to Gibbs Free Energy 0.215990 Eh
Sum of electronic and zero-point Energies -353.005019 Eh
Sum of electronic and thermal Energies -352.995047 Eh
Sum of electronic and thermal Enthalpies -352.994103 Eh
Sum of electronic and thermal Free Energies -353.039008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0421 -0.0237 -0.0760 0.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7551 -59.2794 -58.9642 0.2178 0.0441 -0.1109

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