GENERAL INFO

Title: 000287232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2
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: -881.243356248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9105 -0.0011 0.0003 2.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2898 -117.4753 -126.9530 -0.0031 0.0004 -1.6412

JOB |

Energies

Energy Value Units
SCF Done: -881.243366308 Eh
Zero-point correction 0.325699 Eh
Thermal correction to Energy 0.343323 Eh
Thermal correction to Enthalpy 0.344267 Eh
Thermal correction to Gibbs Free Energy 0.278967 Eh
Sum of electronic and zero-point Energies -880.917667 Eh
Sum of electronic and thermal Energies -880.900044 Eh
Sum of electronic and thermal Enthalpies -880.899099 Eh
Sum of electronic and thermal Free Energies -880.964400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9108 -0.0001 0.0001 2.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2647 -117.5932 -126.8345 0.0003 0.0004 -1.9494

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