GENERAL INFO

Title: 000109815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 O 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: -1140.84860193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8100 -3.8085 -0.1394 4.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1237 -142.5419 -157.7535 -12.8941 -1.8389 0.6049

JOB |

Energies

Energy Value Units
SCF Done: -1140.84860274 Eh
Zero-point correction 0.338275 Eh
Thermal correction to Energy 0.361373 Eh
Thermal correction to Enthalpy 0.362317 Eh
Thermal correction to Gibbs Free Energy 0.283140 Eh
Sum of electronic and zero-point Energies -1140.510327 Eh
Sum of electronic and thermal Energies -1140.487230 Eh
Sum of electronic and thermal Enthalpies -1140.486285 Eh
Sum of electronic and thermal Free Energies -1140.565463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8099 3.8112 0.0074 4.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0470 -143.4335 -157.8138 12.6316 0.0206 -0.0134

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