GENERAL INFO

Title: 000130982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1046.63093309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8167 -1.1659 -0.1648 3.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7852 -143.6682 -132.0276 10.7676 3.2062 6.7087

JOB |

Energies

Energy Value Units
SCF Done: -1046.63091860 Eh
Zero-point correction 0.313384 Eh
Thermal correction to Energy 0.333079 Eh
Thermal correction to Enthalpy 0.334023 Eh
Thermal correction to Gibbs Free Energy 0.262514 Eh
Sum of electronic and zero-point Energies -1046.317535 Eh
Sum of electronic and thermal Energies -1046.297840 Eh
Sum of electronic and thermal Enthalpies -1046.296896 Eh
Sum of electronic and thermal Free Energies -1046.368405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8206 -1.1659 -0.0728 3.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0022 -141.7530 -133.8998 11.3445 2.2929 7.7843

Report data Creative Commons License
This HTML file Creative Commons License