GENERAL INFO

Title: 000212256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125491
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: -1066.48174505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2193 -3.3370 0.9917 3.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6357 -133.2445 -133.7839 4.2456 10.9314 -1.9871

JOB |

Energies

Energy Value Units
SCF Done: -1066.48172555 Eh
Zero-point correction 0.301025 Eh
Thermal correction to Energy 0.321113 Eh
Thermal correction to Enthalpy 0.322057 Eh
Thermal correction to Gibbs Free Energy 0.250430 Eh
Sum of electronic and zero-point Energies -1066.180701 Eh
Sum of electronic and thermal Energies -1066.160613 Eh
Sum of electronic and thermal Enthalpies -1066.159669 Eh
Sum of electronic and thermal Free Energies -1066.231296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2038 2.1443 2.7438 3.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2025 -135.3975 -129.7137 10.3232 -6.9347 1.0883

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