GENERAL INFO

Title: 000052542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33911
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: -1143.72080745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1778 -3.6240 -2.1191 5.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0925 -143.4686 -151.1135 -54.2774 -29.6475 -0.8763

JOB |

Energies

Energy Value Units
SCF Done: -1143.72081822 Eh
Zero-point correction 0.332190 Eh
Thermal correction to Energy 0.355264 Eh
Thermal correction to Enthalpy 0.356209 Eh
Thermal correction to Gibbs Free Energy 0.275409 Eh
Sum of electronic and zero-point Energies -1143.388629 Eh
Sum of electronic and thermal Energies -1143.365554 Eh
Sum of electronic and thermal Enthalpies -1143.364610 Eh
Sum of electronic and thermal Free Energies -1143.445409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2630 -4.1296 0.1348 5.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4899 -149.4659 -148.3657 -61.3725 7.5126 -2.1158

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