GENERAL INFO

Title: 000077764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55596
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: -428.014782985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7788 -0.0396 0.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6950 -66.7711 -68.8042 -0.0005 -0.0027 -0.1103

JOB |

Energies

Energy Value Units
SCF Done: -428.014791375 Eh
Zero-point correction 0.231919 Eh
Thermal correction to Energy 0.245776 Eh
Thermal correction to Enthalpy 0.246720 Eh
Thermal correction to Gibbs Free Energy 0.190206 Eh
Sum of electronic and zero-point Energies -427.782873 Eh
Sum of electronic and thermal Energies -427.769015 Eh
Sum of electronic and thermal Enthalpies -427.768071 Eh
Sum of electronic and thermal Free Energies -427.824585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7798 0.0031 0.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6950 -66.8262 -68.8100 0.0004 0.0003 0.0228

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