GENERAL INFO

Title: 000187160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111911
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: -1143.74652610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1203 -4.7747 -0.3551 4.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0063 -129.4089 -145.0764 2.0972 -8.5753 9.0926

JOB |

Energies

Energy Value Units
SCF Done: -1143.74657621 Eh
Zero-point correction 0.330277 Eh
Thermal correction to Energy 0.353636 Eh
Thermal correction to Enthalpy 0.354580 Eh
Thermal correction to Gibbs Free Energy 0.274111 Eh
Sum of electronic and zero-point Energies -1143.416300 Eh
Sum of electronic and thermal Energies -1143.392940 Eh
Sum of electronic and thermal Enthalpies -1143.391996 Eh
Sum of electronic and thermal Free Energies -1143.472465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4098 4.4612 -1.6939 4.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6893 -126.6863 -150.6846 2.9099 7.5353 0.1214

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