GENERAL INFO

Title: 000047330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30357
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: -1143.75443833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6788 -2.1797 -3.8742 4.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6321 -163.0785 -143.7436 8.6338 4.5454 -4.1413

JOB |

Energies

Energy Value Units
SCF Done: -1143.75438623 Eh
Zero-point correction 0.332191 Eh
Thermal correction to Energy 0.355622 Eh
Thermal correction to Enthalpy 0.356566 Eh
Thermal correction to Gibbs Free Energy 0.271151 Eh
Sum of electronic and zero-point Energies -1143.422195 Eh
Sum of electronic and thermal Energies -1143.398765 Eh
Sum of electronic and thermal Enthalpies -1143.397820 Eh
Sum of electronic and thermal Free Energies -1143.483235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7052 3.6725 -1.9557 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7707 -151.4671 -145.5650 14.8917 4.6072 -6.4670

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