GENERAL INFO

Title: 000136771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69318
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: -694.521131071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1700 -95.6745 -112.0716 0.0000 1.2516 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -694.521139778 Eh
Zero-point correction 0.279011 Eh
Thermal correction to Energy 0.292656 Eh
Thermal correction to Enthalpy 0.293600 Eh
Thermal correction to Gibbs Free Energy 0.240984 Eh
Sum of electronic and zero-point Energies -694.242128 Eh
Sum of electronic and thermal Energies -694.228484 Eh
Sum of electronic and thermal Enthalpies -694.227540 Eh
Sum of electronic and thermal Free Energies -694.280156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2046 -95.6747 -112.0364 0.0000 -1.4683 -0.0001

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