GENERAL INFO

Title: 000269272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N3O2
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: -1122.31356327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9374 -2.0216 -6.8519 7.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2527 -137.0321 -152.9338 -4.3026 -10.3119 -8.8269

JOB |

Energies

Energy Value Units
SCF Done: -1122.31354989 Eh
Zero-point correction 0.306289 Eh
Thermal correction to Energy 0.326312 Eh
Thermal correction to Enthalpy 0.327256 Eh
Thermal correction to Gibbs Free Energy 0.256581 Eh
Sum of electronic and zero-point Energies -1122.007261 Eh
Sum of electronic and thermal Energies -1121.987238 Eh
Sum of electronic and thermal Enthalpies -1121.986294 Eh
Sum of electronic and thermal Free Energies -1122.056969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5037 1.8887 6.6194 7.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8376 -136.7736 -151.1458 3.9998 10.4221 -8.1753

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