GENERAL INFO

Title: 000017768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11502
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: -426.985493578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6914 -0.5903 0.0064 0.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5164 -61.8665 -69.5390 -0.8147 0.2124 -0.2820

JOB |

Energies

Energy Value Units
SCF Done: -426.985471585 Eh
Zero-point correction 0.217708 Eh
Thermal correction to Energy 0.227374 Eh
Thermal correction to Enthalpy 0.228318 Eh
Thermal correction to Gibbs Free Energy 0.183232 Eh
Sum of electronic and zero-point Energies -426.767764 Eh
Sum of electronic and thermal Energies -426.758097 Eh
Sum of electronic and thermal Enthalpies -426.757153 Eh
Sum of electronic and thermal Free Energies -426.802240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6558 0.6299 0.0082 0.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4984 -62.0428 -69.5423 -0.9297 -0.1902 0.2448

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