GENERAL INFO

Title: 000278186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N
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: -865.184360723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5358 -0.6244 0.4062 0.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1990 -125.6516 -121.4871 -0.5513 -1.6510 0.0461

JOB |

Energies

Energy Value Units
SCF Done: -865.184256477 Eh
Zero-point correction 0.335404 Eh
Thermal correction to Energy 0.353244 Eh
Thermal correction to Enthalpy 0.354188 Eh
Thermal correction to Gibbs Free Energy 0.289823 Eh
Sum of electronic and zero-point Energies -864.848852 Eh
Sum of electronic and thermal Energies -864.831013 Eh
Sum of electronic and thermal Enthalpies -864.830068 Eh
Sum of electronic and thermal Free Energies -864.894433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6904 0.4553 0.3988 0.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9406 -124.8602 -121.6088 -2.4177 1.4477 -0.5083

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