GENERAL INFO

Title: 000139483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70348
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: -350.818077949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4671 -0.1191 0.0041 0.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0707 -55.5306 -55.4782 -1.2498 -0.3587 0.5690

JOB |

Energies

Energy Value Units
SCF Done: -350.818065737 Eh
Zero-point correction 0.203725 Eh
Thermal correction to Energy 0.213059 Eh
Thermal correction to Enthalpy 0.214003 Eh
Thermal correction to Gibbs Free Energy 0.169024 Eh
Sum of electronic and zero-point Energies -350.614340 Eh
Sum of electronic and thermal Energies -350.605006 Eh
Sum of electronic and thermal Enthalpies -350.604062 Eh
Sum of electronic and thermal Free Energies -350.649041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4665 0.1210 0.0047 0.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0812 -55.5201 -55.5124 -1.2846 0.3283 -0.5615

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