GENERAL INFO

Title: 000144971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79666
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: -350.787430613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2414 0.0000 0.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9163 -56.8096 -53.3365 0.0000 1.3082 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -350.787432225 Eh
Zero-point correction 0.206156 Eh
Thermal correction to Energy 0.213967 Eh
Thermal correction to Enthalpy 0.214911 Eh
Thermal correction to Gibbs Free Energy 0.174529 Eh
Sum of electronic and zero-point Energies -350.581276 Eh
Sum of electronic and thermal Energies -350.573465 Eh
Sum of electronic and thermal Enthalpies -350.572521 Eh
Sum of electronic and thermal Free Energies -350.612904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2414 0.0000 0.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9225 -56.8298 -53.3302 0.0000 -1.2996 0.0000

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