GENERAL INFO

Title: 000136899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69214
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: -350.786749265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3373 -0.7558 0.0342 0.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4067 -57.6823 -55.2567 1.9139 -1.7145 -0.3155

JOB |

Energies

Energy Value Units
SCF Done: -350.786789244 Eh
Zero-point correction 0.204290 Eh
Thermal correction to Energy 0.213238 Eh
Thermal correction to Enthalpy 0.214182 Eh
Thermal correction to Gibbs Free Energy 0.171071 Eh
Sum of electronic and zero-point Energies -350.582499 Eh
Sum of electronic and thermal Energies -350.573551 Eh
Sum of electronic and thermal Enthalpies -350.572607 Eh
Sum of electronic and thermal Free Energies -350.615718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1170 0.8199 0.0305 0.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5767 -58.5197 -55.3984 0.5377 1.6116 -0.1429

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