GENERAL INFO

Title: 000024122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -808.773967981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9628 -0.3050 -0.0205 1.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9011 -106.2262 -129.3538 -0.8775 -0.1402 0.0662

JOB |

Energies

Energy Value Units
SCF Done: -808.773972438 Eh
Zero-point correction 0.299949 Eh
Thermal correction to Energy 0.315161 Eh
Thermal correction to Enthalpy 0.316105 Eh
Thermal correction to Gibbs Free Energy 0.258593 Eh
Sum of electronic and zero-point Energies -808.474023 Eh
Sum of electronic and thermal Energies -808.458811 Eh
Sum of electronic and thermal Enthalpies -808.457867 Eh
Sum of electronic and thermal Free Energies -808.515380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9626 -0.3060 -0.0196 1.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1023 -106.2292 -129.3518 -0.8438 -0.0495 0.2633

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