GENERAL INFO

Title: 000138773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14
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: -350.778570565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2205 -1.1652 -0.2788 1.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0182 -59.2772 -56.0934 1.4180 0.6575 -0.4117

JOB |

Energies

Energy Value Units
SCF Done: -350.778578271 Eh
Zero-point correction 0.205202 Eh
Thermal correction to Energy 0.214184 Eh
Thermal correction to Enthalpy 0.215129 Eh
Thermal correction to Gibbs Free Energy 0.172084 Eh
Sum of electronic and zero-point Energies -350.573376 Eh
Sum of electronic and thermal Energies -350.564394 Eh
Sum of electronic and thermal Enthalpies -350.563450 Eh
Sum of electronic and thermal Free Energies -350.606494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1856 1.1670 0.2956 1.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9498 -59.6008 -56.1096 -1.1604 -0.6887 -0.5234

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