GENERAL INFO

Title: 000118250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 5 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: -1609.99368506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3603 4.7000 -3.8448 6.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6939 -167.3256 -188.8217 15.8890 -20.5745 -6.7412

JOB |

Energies

Energy Value Units
SCF Done: -1609.99369021 Eh
Zero-point correction 0.380561 Eh
Thermal correction to Energy 0.412044 Eh
Thermal correction to Enthalpy 0.412988 Eh
Thermal correction to Gibbs Free Energy 0.313955 Eh
Sum of electronic and zero-point Energies -1609.613129 Eh
Sum of electronic and thermal Energies -1609.581646 Eh
Sum of electronic and thermal Enthalpies -1609.580702 Eh
Sum of electronic and thermal Free Energies -1609.679735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7557 -4.8260 -3.3997 6.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7210 -163.7415 -188.2324 13.2682 17.6042 7.1517

Report data Creative Commons License
This HTML file Creative Commons License