GENERAL INFO

Title: 000247312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2
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: -878.799030033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5390 3.3019 2.9583 4.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4142 -134.1882 -125.9256 10.9027 0.7903 3.5214

JOB |

Energies

Energy Value Units
SCF Done: -878.798984034 Eh
Zero-point correction 0.276748 Eh
Thermal correction to Energy 0.294616 Eh
Thermal correction to Enthalpy 0.295560 Eh
Thermal correction to Gibbs Free Energy 0.229195 Eh
Sum of electronic and zero-point Energies -878.522236 Eh
Sum of electronic and thermal Energies -878.504368 Eh
Sum of electronic and thermal Enthalpies -878.503424 Eh
Sum of electronic and thermal Free Energies -878.569789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1490 3.3771 2.6872 4.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7602 -136.4409 -126.2659 7.4316 -0.1377 3.6584

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