GENERAL INFO

Title: 000149839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1007.25241570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4510 1.2293 3.0211 3.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8970 -109.6286 -133.2093 4.6208 -13.6882 -5.0827

JOB |

Energies

Energy Value Units
SCF Done: -1007.25242998 Eh
Zero-point correction 0.284097 Eh
Thermal correction to Energy 0.303178 Eh
Thermal correction to Enthalpy 0.304123 Eh
Thermal correction to Gibbs Free Energy 0.236161 Eh
Sum of electronic and zero-point Energies -1006.968333 Eh
Sum of electronic and thermal Energies -1006.949252 Eh
Sum of electronic and thermal Enthalpies -1006.948307 Eh
Sum of electronic and thermal Free Energies -1007.016269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5128 -0.7670 -3.1607 3.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1617 -111.8802 -134.7334 -9.2342 12.4057 -0.0961

Report data Creative Commons License
This HTML file Creative Commons License