GENERAL INFO

Title: 000131448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 3 O 1
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: -1008.10540463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1371 -5.5215 0.6228 5.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1870 -114.8890 -145.7434 11.4257 -1.2481 -2.2176

JOB |

Energies

Energy Value Units
SCF Done: -1008.10538299 Eh
Zero-point correction 0.278717 Eh
Thermal correction to Energy 0.297347 Eh
Thermal correction to Enthalpy 0.298291 Eh
Thermal correction to Gibbs Free Energy 0.231540 Eh
Sum of electronic and zero-point Energies -1007.826666 Eh
Sum of electronic and thermal Energies -1007.808036 Eh
Sum of electronic and thermal Enthalpies -1007.807092 Eh
Sum of electronic and thermal Free Energies -1007.873842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2128 -5.5274 0.0386 5.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9035 -114.8849 -145.8614 11.8574 -0.0143 0.0758

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