GENERAL INFO

Title: 000138556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72008
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: -350.827096086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2442 0.1608 -0.1107 1.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0929 -53.3239 -58.6257 -0.3318 -1.1592 -0.9615

JOB |

Energies

Energy Value Units
SCF Done: -350.827062252 Eh
Zero-point correction 0.204359 Eh
Thermal correction to Energy 0.213438 Eh
Thermal correction to Enthalpy 0.214382 Eh
Thermal correction to Gibbs Free Energy 0.170460 Eh
Sum of electronic and zero-point Energies -350.622703 Eh
Sum of electronic and thermal Energies -350.613624 Eh
Sum of electronic and thermal Enthalpies -350.612680 Eh
Sum of electronic and thermal Free Energies -350.656602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2468 0.1503 0.0946 1.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2315 -53.2469 -58.7174 0.2752 -1.1695 0.6992

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