GENERAL INFO

Title: 000245576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O4
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: -1066.43847110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0792 -1.5984 -1.7555 3.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2096 -119.9155 -131.3132 -2.1406 6.1377 1.1755

JOB |

Energies

Energy Value Units
SCF Done: -1066.43851449 Eh
Zero-point correction 0.301054 Eh
Thermal correction to Energy 0.321233 Eh
Thermal correction to Enthalpy 0.322178 Eh
Thermal correction to Gibbs Free Energy 0.251804 Eh
Sum of electronic and zero-point Energies -1066.137461 Eh
Sum of electronic and thermal Energies -1066.117281 Eh
Sum of electronic and thermal Enthalpies -1066.116337 Eh
Sum of electronic and thermal Free Energies -1066.186711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1308 -2.0869 1.0328 3.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6908 -120.7474 -130.6484 -0.3762 7.2453 3.1236

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