GENERAL INFO

Title: 000138932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71676
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: -350.831558496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2527 -0.0007 -0.2539 0.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5659 -54.1380 -55.8040 -0.0040 0.8373 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -350.831557252 Eh
Zero-point correction 0.207856 Eh
Thermal correction to Energy 0.215339 Eh
Thermal correction to Enthalpy 0.216283 Eh
Thermal correction to Gibbs Free Energy 0.176640 Eh
Sum of electronic and zero-point Energies -350.623701 Eh
Sum of electronic and thermal Energies -350.616218 Eh
Sum of electronic and thermal Enthalpies -350.615274 Eh
Sum of electronic and thermal Free Energies -350.654917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2545 0.0002 0.2522 0.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5783 -54.1380 -55.8313 0.0019 -0.8226 0.0006

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