GENERAL INFO

Title: 000187502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12
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: -692.198579697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2695 -0.0577 0.0031 0.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1653 -88.1025 -113.0491 -0.3116 -0.1439 -0.4761

JOB |

Energies

Energy Value Units
SCF Done: -692.198588724 Eh
Zero-point correction 0.236619 Eh
Thermal correction to Energy 0.249288 Eh
Thermal correction to Enthalpy 0.250232 Eh
Thermal correction to Gibbs Free Energy 0.197892 Eh
Sum of electronic and zero-point Energies -691.961969 Eh
Sum of electronic and thermal Energies -691.949301 Eh
Sum of electronic and thermal Enthalpies -691.948357 Eh
Sum of electronic and thermal Free Energies -692.000697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 0.0556 0.0003 0.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1453 -88.0877 -113.0592 -0.2958 0.0018 -0.0030

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