GENERAL INFO

Title: 000206982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O6
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: -1370.03427188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9257 -5.9278 -3.2913 7.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2726 -172.5877 -166.4183 -7.7506 -12.6298 -8.2442

JOB |

Energies

Energy Value Units
SCF Done: -1370.03427272 Eh
Zero-point correction 0.348830 Eh
Thermal correction to Energy 0.375696 Eh
Thermal correction to Enthalpy 0.376640 Eh
Thermal correction to Gibbs Free Energy 0.288083 Eh
Sum of electronic and zero-point Energies -1369.685443 Eh
Sum of electronic and thermal Energies -1369.658577 Eh
Sum of electronic and thermal Enthalpies -1369.657632 Eh
Sum of electronic and thermal Free Energies -1369.746190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2670 6.6217 -0.8342 7.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3003 -173.3315 -160.8355 18.1491 5.9129 1.5309

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