GENERAL INFO

Title: 000136389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 3 O 7
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: -1420.65431106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5123 2.2871 3.1130 3.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4852 -221.4639 -161.5815 6.5410 6.9399 3.5168

JOB |

Energies

Energy Value Units
SCF Done: -1420.65432833 Eh
Zero-point correction 0.292111 Eh
Thermal correction to Energy 0.316653 Eh
Thermal correction to Enthalpy 0.317598 Eh
Thermal correction to Gibbs Free Energy 0.233164 Eh
Sum of electronic and zero-point Energies -1420.362217 Eh
Sum of electronic and thermal Energies -1420.337675 Eh
Sum of electronic and thermal Enthalpies -1420.336731 Eh
Sum of electronic and thermal Free Energies -1420.421165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5465 -1.3439 3.3142 3.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2042 -213.6941 -160.5114 -0.6842 -2.0019 -1.8202

Report data Creative Commons License
This HTML file Creative Commons License