GENERAL INFO

Title: 000047954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30805
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: -695.781513838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4093 -0.0001 0.0040 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0125 -94.2271 -113.3283 -0.0004 -0.0131 0.0382

JOB |

Energies

Energy Value Units
SCF Done: -695.781513871 Eh
Zero-point correction 0.300256 Eh
Thermal correction to Energy 0.315937 Eh
Thermal correction to Enthalpy 0.316881 Eh
Thermal correction to Gibbs Free Energy 0.258243 Eh
Sum of electronic and zero-point Energies -695.481258 Eh
Sum of electronic and thermal Energies -695.465577 Eh
Sum of electronic and thermal Enthalpies -695.464633 Eh
Sum of electronic and thermal Free Energies -695.523271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4093 0.0000 0.0043 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2519 -94.2270 -113.3284 -0.0004 0.0097 -0.0117

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