GENERAL INFO

Title: 000015590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -694.522895187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1577 -90.3460 -117.9006 0.1306 0.0003 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -694.522893967 Eh
Zero-point correction 0.276921 Eh
Thermal correction to Energy 0.292667 Eh
Thermal correction to Enthalpy 0.293611 Eh
Thermal correction to Gibbs Free Energy 0.231626 Eh
Sum of electronic and zero-point Energies -694.245973 Eh
Sum of electronic and thermal Energies -694.230227 Eh
Sum of electronic and thermal Enthalpies -694.229283 Eh
Sum of electronic and thermal Free Energies -694.291268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1570 -90.3470 -117.9005 0.1262 0.0003 -0.0031

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