GENERAL INFO

Title: 000079031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51707
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: -352.040413340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1695 0.2073 -0.0356 0.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5562 -56.9549 -59.0074 0.5942 -0.0728 -0.0418

JOB |

Energies

Energy Value Units
SCF Done: -352.040424374 Eh
Zero-point correction 0.225241 Eh
Thermal correction to Energy 0.235224 Eh
Thermal correction to Enthalpy 0.236169 Eh
Thermal correction to Gibbs Free Energy 0.191342 Eh
Sum of electronic and zero-point Energies -351.815184 Eh
Sum of electronic and thermal Energies -351.805200 Eh
Sum of electronic and thermal Enthalpies -351.804256 Eh
Sum of electronic and thermal Free Energies -351.849083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1679 -0.2094 0.0312 0.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5483 -56.9909 -59.0082 -0.6043 0.0593 0.0038

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