GENERAL INFO

Title: 000289822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4
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: -934.964718545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7972 -2.6753 0.2881 7.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2346 -107.2086 -108.6846 -4.4861 9.2804 -0.3682

JOB |

Energies

Energy Value Units
SCF Done: -934.964687822 Eh
Zero-point correction 0.271736 Eh
Thermal correction to Energy 0.289536 Eh
Thermal correction to Enthalpy 0.290480 Eh
Thermal correction to Gibbs Free Energy 0.222032 Eh
Sum of electronic and zero-point Energies -934.692952 Eh
Sum of electronic and thermal Energies -934.675152 Eh
Sum of electronic and thermal Enthalpies -934.674208 Eh
Sum of electronic and thermal Free Energies -934.742656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0707 4.0649 0.2612 7.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2526 -112.8225 -107.1059 15.7999 -2.6562 -0.5284

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