GENERAL INFO

Title: 000141345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73426
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: -692.007420520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0041 0.0000 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2371 -94.2620 -113.4305 0.0028 -0.0001 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -692.007415843 Eh
Zero-point correction 0.233890 Eh
Thermal correction to Energy 0.245872 Eh
Thermal correction to Enthalpy 0.246817 Eh
Thermal correction to Gibbs Free Energy 0.197451 Eh
Sum of electronic and zero-point Energies -691.773526 Eh
Sum of electronic and thermal Energies -691.761543 Eh
Sum of electronic and thermal Enthalpies -691.760599 Eh
Sum of electronic and thermal Free Energies -691.809965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0038 0.0000 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2394 -94.2612 -113.4307 -0.0013 -0.0002 -0.0008

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