GENERAL INFO

Title: 000127597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -969.309243000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 1.7820 2.3706 3.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9813 -119.5789 -126.1925 -16.4359 -6.8436 -1.5668

JOB |

Energies

Energy Value Units
SCF Done: -969.309245762 Eh
Zero-point correction 0.278694 Eh
Thermal correction to Energy 0.297528 Eh
Thermal correction to Enthalpy 0.298472 Eh
Thermal correction to Gibbs Free Energy 0.230457 Eh
Sum of electronic and zero-point Energies -969.030552 Eh
Sum of electronic and thermal Energies -969.011718 Eh
Sum of electronic and thermal Enthalpies -969.010774 Eh
Sum of electronic and thermal Free Energies -969.078789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 -1.7974 2.3606 3.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0238 -119.1119 -126.2167 -16.8770 7.0511 1.4918

Report data Creative Commons License
This HTML file Creative Commons License