GENERAL INFO

Title: 000137294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18
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: -695.569060707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0005 -0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8652 -104.8706 -98.4148 -0.0256 0.0111 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -695.569066982 Eh
Zero-point correction 0.291941 Eh
Thermal correction to Energy 0.309855 Eh
Thermal correction to Enthalpy 0.310799 Eh
Thermal correction to Gibbs Free Energy 0.246848 Eh
Sum of electronic and zero-point Energies -695.277126 Eh
Sum of electronic and thermal Energies -695.259212 Eh
Sum of electronic and thermal Enthalpies -695.258268 Eh
Sum of electronic and thermal Free Energies -695.322219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0000 -0.0003 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8892 -104.8435 -98.4146 -0.0015 -0.0081 -0.0238

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