GENERAL INFO

Title: 000078624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -426.979980199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6240 -0.2703 -0.0592 0.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9659 -62.2306 -70.1198 -0.1506 -0.0128 -0.0516

JOB |

Energies

Energy Value Units
SCF Done: -426.979982613 Eh
Zero-point correction 0.216128 Eh
Thermal correction to Energy 0.226104 Eh
Thermal correction to Enthalpy 0.227049 Eh
Thermal correction to Gibbs Free Energy 0.181630 Eh
Sum of electronic and zero-point Energies -426.763854 Eh
Sum of electronic and thermal Energies -426.753878 Eh
Sum of electronic and thermal Enthalpies -426.752934 Eh
Sum of electronic and thermal Free Energies -426.798353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6194 0.2808 0.0594 0.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1185 -62.2236 -70.1185 0.1105 0.0354 -0.1269

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