GENERAL INFO

Title: 000263125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2
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: -920.439049339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7064 -1.1857 0.1735 1.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8139 -127.3336 -131.8955 -2.4354 -4.9342 1.9235

JOB |

Energies

Energy Value Units
SCF Done: -920.439026584 Eh
Zero-point correction 0.349979 Eh
Thermal correction to Energy 0.369013 Eh
Thermal correction to Enthalpy 0.369957 Eh
Thermal correction to Gibbs Free Energy 0.300573 Eh
Sum of electronic and zero-point Energies -920.089047 Eh
Sum of electronic and thermal Energies -920.070014 Eh
Sum of electronic and thermal Enthalpies -920.069070 Eh
Sum of electronic and thermal Free Energies -920.138453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7366 1.1497 0.2650 1.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1340 -127.0754 -131.7597 -2.8377 5.0044 -1.3463

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