GENERAL INFO

Title: 000136111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69895
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: -352.049771874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0517 0.0003 0.0576 0.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1970 -57.4096 -57.3818 -0.0024 -0.1461 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -352.049852238 Eh
Zero-point correction 0.231305 Eh
Thermal correction to Energy 0.239340 Eh
Thermal correction to Enthalpy 0.240285 Eh
Thermal correction to Gibbs Free Energy 0.198812 Eh
Sum of electronic and zero-point Energies -351.818548 Eh
Sum of electronic and thermal Energies -351.810512 Eh
Sum of electronic and thermal Enthalpies -351.809568 Eh
Sum of electronic and thermal Free Energies -351.851041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0490 -0.0003 0.0596 0.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2083 -57.4085 -57.3687 -0.0022 0.1546 -0.0013

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