GENERAL INFO

Title: 000031875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14
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: -693.397088244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4699 0.2612 -0.0729 1.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3921 -90.2473 -112.0584 1.5802 -0.1878 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -693.397057873 Eh
Zero-point correction 0.257790 Eh
Thermal correction to Energy 0.270944 Eh
Thermal correction to Enthalpy 0.271888 Eh
Thermal correction to Gibbs Free Energy 0.218790 Eh
Sum of electronic and zero-point Energies -693.139268 Eh
Sum of electronic and thermal Energies -693.126114 Eh
Sum of electronic and thermal Enthalpies -693.125170 Eh
Sum of electronic and thermal Free Energies -693.178268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4772 -0.2155 0.0743 1.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5628 -90.3596 -112.0570 -1.4472 0.2094 0.0651

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