GENERAL INFO

Title: 000229949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141215
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: -881.247924909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8237 -0.2093 1.6315 5.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3361 -113.1305 -133.2684 -4.9356 9.1028 1.0075

JOB |

Energies

Energy Value Units
SCF Done: -881.247917956 Eh
Zero-point correction 0.324343 Eh
Thermal correction to Energy 0.342506 Eh
Thermal correction to Enthalpy 0.343450 Eh
Thermal correction to Gibbs Free Energy 0.275344 Eh
Sum of electronic and zero-point Energies -880.923575 Eh
Sum of electronic and thermal Energies -880.905412 Eh
Sum of electronic and thermal Enthalpies -880.904468 Eh
Sum of electronic and thermal Free Energies -880.972574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8418 -0.1306 1.5850 5.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8652 -113.0711 -133.5577 -4.4693 8.8903 0.0190

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