GENERAL INFO

Title: 000015328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12523
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: -428.172791147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0963 0.0051 0.1778 0.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0525 -63.4882 -71.4633 -0.0870 -3.1554 -0.2013

JOB |

Energies

Energy Value Units
SCF Done: -428.172791977 Eh
Zero-point correction 0.236688 Eh
Thermal correction to Energy 0.248913 Eh
Thermal correction to Enthalpy 0.249858 Eh
Thermal correction to Gibbs Free Energy 0.195832 Eh
Sum of electronic and zero-point Energies -427.936104 Eh
Sum of electronic and thermal Energies -427.923879 Eh
Sum of electronic and thermal Enthalpies -427.922934 Eh
Sum of electronic and thermal Free Energies -427.976960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0961 -0.0042 0.1779 0.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0724 -63.4864 -71.4800 -0.0728 3.1740 0.1633

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