GENERAL INFO

Title: 000133027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 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: -1084.48060176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5258 2.6739 -0.2348 5.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8409 -151.4581 -139.5195 -7.0352 3.7830 -3.9196

JOB |

Energies

Energy Value Units
SCF Done: -1084.48055801 Eh
Zero-point correction 0.305481 Eh
Thermal correction to Energy 0.325427 Eh
Thermal correction to Enthalpy 0.326371 Eh
Thermal correction to Gibbs Free Energy 0.255298 Eh
Sum of electronic and zero-point Energies -1084.175077 Eh
Sum of electronic and thermal Energies -1084.155131 Eh
Sum of electronic and thermal Enthalpies -1084.154187 Eh
Sum of electronic and thermal Free Energies -1084.225260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1675 0.8307 -0.5407 5.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9113 -144.5728 -140.7944 -8.1995 2.0730 -4.9068

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