GENERAL INFO

Title: 000130395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 4
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: -1082.53108010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4917 1.7577 2.3341 7.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8234 -131.7918 -132.6646 3.5553 19.4841 6.2362

JOB |

Energies

Energy Value Units
SCF Done: -1082.53104057 Eh
Zero-point correction 0.286974 Eh
Thermal correction to Energy 0.308704 Eh
Thermal correction to Enthalpy 0.309648 Eh
Thermal correction to Gibbs Free Energy 0.231643 Eh
Sum of electronic and zero-point Energies -1082.244066 Eh
Sum of electronic and thermal Energies -1082.222337 Eh
Sum of electronic and thermal Enthalpies -1082.221393 Eh
Sum of electronic and thermal Free Energies -1082.299397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5396 0.1342 2.8101 7.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1063 -137.3541 -127.3081 -7.4308 17.4590 3.4430

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