GENERAL INFO

Title: 000032097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -352.030288987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6008 0.1657 -0.3264 0.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9947 -56.0321 -57.6004 -0.8672 -1.0614 -0.4446

JOB |

Energies

Energy Value Units
SCF Done: -352.030331702 Eh
Zero-point correction 0.227378 Eh
Thermal correction to Energy 0.236914 Eh
Thermal correction to Enthalpy 0.237858 Eh
Thermal correction to Gibbs Free Energy 0.193359 Eh
Sum of electronic and zero-point Energies -351.802954 Eh
Sum of electronic and thermal Energies -351.793418 Eh
Sum of electronic and thermal Enthalpies -351.792474 Eh
Sum of electronic and thermal Free Energies -351.836973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5981 0.1831 0.3226 0.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0157 -56.0756 -57.6136 0.9755 -1.0479 0.4631

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