GENERAL INFO

Title: 000136684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69399
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: -428.162011655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8793 0.0000 -0.0003 0.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8678 -65.8315 -68.7071 0.0002 -0.0003 0.1638

JOB |

Energies

Energy Value Units
SCF Done: -428.161971956 Eh
Zero-point correction 0.243246 Eh
Thermal correction to Energy 0.251546 Eh
Thermal correction to Enthalpy 0.252490 Eh
Thermal correction to Gibbs Free Energy 0.210881 Eh
Sum of electronic and zero-point Energies -427.918726 Eh
Sum of electronic and thermal Energies -427.910426 Eh
Sum of electronic and thermal Enthalpies -427.909482 Eh
Sum of electronic and thermal Free Energies -427.951091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8793 0.0000 0.0001 0.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9111 -65.8228 -68.7171 -0.0001 0.0003 0.0003

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