GENERAL INFO

Title: 000041874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2
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: -840.792211360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4916 0.0735 -2.4484 2.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4005 -108.3249 -120.6908 11.9958 12.7442 -2.2205

JOB |

Energies

Energy Value Units
SCF Done: -840.792158975 Eh
Zero-point correction 0.274439 Eh
Thermal correction to Energy 0.289129 Eh
Thermal correction to Enthalpy 0.290073 Eh
Thermal correction to Gibbs Free Energy 0.231684 Eh
Sum of electronic and zero-point Energies -840.517720 Eh
Sum of electronic and thermal Energies -840.503030 Eh
Sum of electronic and thermal Enthalpies -840.502086 Eh
Sum of electronic and thermal Free Energies -840.560475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 -0.1753 -2.4593 2.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7273 -105.2110 -121.5282 7.3521 -13.3617 0.1933

Report data Creative Commons License
This HTML file Creative Commons License