GENERAL INFO

Title: 000063520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 O 3
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: -1198.79302112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0216 0.5615 -2.8902 2.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6080 -144.8361 -149.8747 16.9152 1.1385 -4.1500

JOB |

Energies

Energy Value Units
SCF Done: -1198.79305828 Eh
Zero-point correction 0.334636 Eh
Thermal correction to Energy 0.357167 Eh
Thermal correction to Enthalpy 0.358111 Eh
Thermal correction to Gibbs Free Energy 0.281071 Eh
Sum of electronic and zero-point Energies -1198.458422 Eh
Sum of electronic and thermal Energies -1198.435892 Eh
Sum of electronic and thermal Enthalpies -1198.434947 Eh
Sum of electronic and thermal Free Energies -1198.511987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1602 -0.6495 -2.8670 2.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4974 -152.9622 -146.5015 15.1245 -5.6719 -2.7850

Report data Creative Commons License
This HTML file Creative Commons License