GENERAL INFO

Title: 000012938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 4
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: -1142.60998266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6821 -0.8235 -0.4812 1.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5317 -146.2023 -152.2247 -6.6729 -7.9615 -0.1559

JOB |

Energies

Energy Value Units
SCF Done: -1142.60997910 Eh
Zero-point correction 0.310660 Eh
Thermal correction to Energy 0.332549 Eh
Thermal correction to Enthalpy 0.333493 Eh
Thermal correction to Gibbs Free Energy 0.257298 Eh
Sum of electronic and zero-point Energies -1142.299319 Eh
Sum of electronic and thermal Energies -1142.277430 Eh
Sum of electronic and thermal Enthalpies -1142.276486 Eh
Sum of electronic and thermal Free Energies -1142.352681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5426 -1.1300 -0.2924 1.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5580 -143.9951 -151.8066 -12.3563 -6.4656 -0.6904

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