GENERAL INFO

Title: 000216353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3
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: -973.392687841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7591 -0.6658 0.0377 1.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3392 -125.1583 -146.0404 0.9518 1.2360 -0.7319

JOB |

Energies

Energy Value Units
SCF Done: -973.392689243 Eh
Zero-point correction 0.323432 Eh
Thermal correction to Energy 0.341756 Eh
Thermal correction to Enthalpy 0.342700 Eh
Thermal correction to Gibbs Free Energy 0.276842 Eh
Sum of electronic and zero-point Energies -973.069257 Eh
Sum of electronic and thermal Energies -973.050933 Eh
Sum of electronic and thermal Enthalpies -973.049989 Eh
Sum of electronic and thermal Free Energies -973.115848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7912 0.6281 0.0094 1.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4491 -125.0331 -146.1056 -1.8691 0.0091 0.0178

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