GENERAL INFO

Title: 000100024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1143.81702954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3819 -5.0490 0.5532 5.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2456 -134.0457 -150.1016 -4.1374 2.6275 6.5862

JOB |

Energies

Energy Value Units
SCF Done: -1143.81703946 Eh
Zero-point correction 0.333244 Eh
Thermal correction to Energy 0.356408 Eh
Thermal correction to Enthalpy 0.357352 Eh
Thermal correction to Gibbs Free Energy 0.277784 Eh
Sum of electronic and zero-point Energies -1143.483795 Eh
Sum of electronic and thermal Energies -1143.460631 Eh
Sum of electronic and thermal Enthalpies -1143.459687 Eh
Sum of electronic and thermal Free Energies -1143.539256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5861 5.0334 0.5128 5.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9151 -133.7690 -149.9694 -3.4950 -2.6218 -6.8713

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