GENERAL INFO

Title: 000257881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12N2
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: -915.686061395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5460 -0.0791 1.8694 7.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6595 -165.8144 -127.6105 0.2221 2.4877 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -915.686068661 Eh
Zero-point correction 0.260907 Eh
Thermal correction to Energy 0.278678 Eh
Thermal correction to Enthalpy 0.279622 Eh
Thermal correction to Gibbs Free Energy 0.211889 Eh
Sum of electronic and zero-point Energies -915.425162 Eh
Sum of electronic and thermal Energies -915.407391 Eh
Sum of electronic and thermal Enthalpies -915.406446 Eh
Sum of electronic and thermal Free Energies -915.474179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5167 -0.0107 -1.9859 7.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3127 -165.8168 -127.7128 -0.0297 2.8879 0.0026

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