GENERAL INFO

Title: 000036113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1
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: -823.561532551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7492 0.8960 -1.2380 4.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9309 -106.7402 -118.8420 -0.7463 2.0947 -1.7303

JOB |

Energies

Energy Value Units
SCF Done: -823.561529335 Eh
Zero-point correction 0.262878 Eh
Thermal correction to Energy 0.278665 Eh
Thermal correction to Enthalpy 0.279609 Eh
Thermal correction to Gibbs Free Energy 0.218250 Eh
Sum of electronic and zero-point Energies -823.298651 Eh
Sum of electronic and thermal Energies -823.282864 Eh
Sum of electronic and thermal Enthalpies -823.281920 Eh
Sum of electronic and thermal Free Energies -823.343279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7538 -0.7884 -1.2929 4.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2474 -106.6353 -118.9962 -0.0394 -2.3486 1.5190

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