GENERAL INFO

Title: 000067487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -807.570627472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6547 -0.5379 0.0002 0.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6031 -102.6940 -130.3623 -1.6697 0.0002 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -807.570627898 Eh
Zero-point correction 0.276908 Eh
Thermal correction to Energy 0.291418 Eh
Thermal correction to Enthalpy 0.292362 Eh
Thermal correction to Gibbs Free Energy 0.235620 Eh
Sum of electronic and zero-point Energies -807.293720 Eh
Sum of electronic and thermal Energies -807.279210 Eh
Sum of electronic and thermal Enthalpies -807.278266 Eh
Sum of electronic and thermal Free Energies -807.335008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6553 0.5371 0.0001 0.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6100 -102.7001 -130.3623 -1.6649 0.0000 0.0041

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