GENERAL INFO

Title: 000202067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -1009.25673947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6454 -3.3819 1.5907 4.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2423 -127.7337 -136.7342 0.9142 4.3335 -0.6719

JOB |

Energies

Energy Value Units
SCF Done: -1009.25675274 Eh
Zero-point correction 0.299033 Eh
Thermal correction to Energy 0.317951 Eh
Thermal correction to Enthalpy 0.318895 Eh
Thermal correction to Gibbs Free Energy 0.248923 Eh
Sum of electronic and zero-point Energies -1008.957720 Eh
Sum of electronic and thermal Energies -1008.938802 Eh
Sum of electronic and thermal Enthalpies -1008.937858 Eh
Sum of electronic and thermal Free Energies -1009.007830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5471 3.3778 1.7508 4.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0973 -127.6902 -136.8403 1.2389 -3.9669 0.9214

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