GENERAL INFO

Title: 000142496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.088673752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3954 0.0000 -0.1221 0.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7219 -67.1679 -68.0864 0.0001 -0.3836 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -428.088670970 Eh
Zero-point correction 0.239567 Eh
Thermal correction to Energy 0.248924 Eh
Thermal correction to Enthalpy 0.249868 Eh
Thermal correction to Gibbs Free Energy 0.205650 Eh
Sum of electronic and zero-point Energies -427.849104 Eh
Sum of electronic and thermal Energies -427.839747 Eh
Sum of electronic and thermal Enthalpies -427.838803 Eh
Sum of electronic and thermal Free Energies -427.883021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3943 0.0000 0.1254 0.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7344 -67.1679 -68.0776 -0.0001 0.3896 0.0001

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