GENERAL INFO

Title: 000144202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77395
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: -428.089232022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 -0.5761 -0.0001 0.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3161 -67.0706 -66.6610 0.6103 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -428.089215612 Eh
Zero-point correction 0.237390 Eh
Thermal correction to Energy 0.247035 Eh
Thermal correction to Enthalpy 0.247980 Eh
Thermal correction to Gibbs Free Energy 0.203519 Eh
Sum of electronic and zero-point Energies -427.851826 Eh
Sum of electronic and thermal Energies -427.842180 Eh
Sum of electronic and thermal Enthalpies -427.841236 Eh
Sum of electronic and thermal Free Energies -427.885697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 -0.5758 0.0000 0.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3294 -67.0357 -66.6611 -0.5734 0.0001 -0.0001

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