GENERAL INFO

Title: 000031285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20271
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: -353.223082652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5400 -0.0390 0.1616 0.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1037 -60.3722 -57.2502 0.5776 -0.0240 0.8969

JOB |

Energies

Energy Value Units
SCF Done: -353.223095989 Eh
Zero-point correction 0.245976 Eh
Thermal correction to Energy 0.258194 Eh
Thermal correction to Enthalpy 0.259138 Eh
Thermal correction to Gibbs Free Energy 0.206565 Eh
Sum of electronic and zero-point Energies -352.977120 Eh
Sum of electronic and thermal Energies -352.964902 Eh
Sum of electronic and thermal Enthalpies -352.963958 Eh
Sum of electronic and thermal Free Energies -353.016531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5401 0.0049 -0.1664 0.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2322 -59.9037 -57.7192 -0.5643 0.1164 1.4347

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