GENERAL INFO

Title: 000034404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 3 O 6
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: -1345.57272205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8492 -8.5152 2.4610 9.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9952 -162.8680 -169.1644 6.2440 -26.0063 -0.7175

JOB |

Energies

Energy Value Units
SCF Done: -1345.57265801 Eh
Zero-point correction 0.287230 Eh
Thermal correction to Energy 0.311183 Eh
Thermal correction to Enthalpy 0.312127 Eh
Thermal correction to Gibbs Free Energy 0.229211 Eh
Sum of electronic and zero-point Energies -1345.285428 Eh
Sum of electronic and thermal Energies -1345.261475 Eh
Sum of electronic and thermal Enthalpies -1345.260531 Eh
Sum of electronic and thermal Free Energies -1345.343447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3678 -8.2096 -3.6983 9.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4606 -162.9424 -165.6889 2.8303 -29.0729 -0.0872

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