GENERAL INFO

Title: 000269419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16
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: -428.097152714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8546 0.0004 0.0012 1.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6300 -64.7350 -69.6157 -0.0006 0.0018 0.0481

JOB |

Energies

Energy Value Units
SCF Done: -428.097146909 Eh
Zero-point correction 0.233817 Eh
Thermal correction to Energy 0.246054 Eh
Thermal correction to Enthalpy 0.246998 Eh
Thermal correction to Gibbs Free Energy 0.197007 Eh
Sum of electronic and zero-point Energies -427.863330 Eh
Sum of electronic and thermal Energies -427.851093 Eh
Sum of electronic and thermal Enthalpies -427.850149 Eh
Sum of electronic and thermal Free Energies -427.900140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8546 0.0000 0.0000 1.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0891 -64.7366 -69.6142 -0.0001 0.0000 -0.1006

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