GENERAL INFO

Title: 000063926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40325
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: -1084.43123449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2494 0.2487 1.2308 2.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2052 -124.3369 -142.7310 -13.6582 -2.2595 1.1113

JOB |

Energies

Energy Value Units
SCF Done: -1084.43124612 Eh
Zero-point correction 0.303644 Eh
Thermal correction to Energy 0.323515 Eh
Thermal correction to Enthalpy 0.324459 Eh
Thermal correction to Gibbs Free Energy 0.251880 Eh
Sum of electronic and zero-point Energies -1084.127602 Eh
Sum of electronic and thermal Energies -1084.107732 Eh
Sum of electronic and thermal Enthalpies -1084.106787 Eh
Sum of electronic and thermal Free Energies -1084.179366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1540 -0.4612 1.3357 2.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1324 -126.5533 -143.0483 -14.0881 1.2816 0.3671

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