GENERAL INFO

Title: 000158895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96833
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: -1143.81203998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6906 -2.3330 -0.3350 4.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3000 -132.5272 -156.4650 -11.0123 -3.0810 4.7406

JOB |

Energies

Energy Value Units
SCF Done: -1143.81196719 Eh
Zero-point correction 0.332991 Eh
Thermal correction to Energy 0.355082 Eh
Thermal correction to Enthalpy 0.356027 Eh
Thermal correction to Gibbs Free Energy 0.274612 Eh
Sum of electronic and zero-point Energies -1143.478976 Eh
Sum of electronic and thermal Energies -1143.456885 Eh
Sum of electronic and thermal Enthalpies -1143.455941 Eh
Sum of electronic and thermal Free Energies -1143.537356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4599 2.6464 0.4417 4.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1044 -134.5393 -156.1488 9.9839 3.9651 5.1499

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