GENERAL INFO

Title: 000042067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -990.281947819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5282 -8.7007 -1.1089 10.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9674 -135.9413 -122.8313 16.6885 1.5666 -3.7423

JOB |

Energies

Energy Value Units
SCF Done: -990.281995938 Eh
Zero-point correction 0.289831 Eh
Thermal correction to Energy 0.307586 Eh
Thermal correction to Enthalpy 0.308530 Eh
Thermal correction to Gibbs Free Energy 0.243047 Eh
Sum of electronic and zero-point Energies -989.992165 Eh
Sum of electronic and thermal Energies -989.974410 Eh
Sum of electronic and thermal Enthalpies -989.973466 Eh
Sum of electronic and thermal Free Energies -990.038949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8842 7.5739 0.1748 10.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4946 -129.5423 -122.3673 -17.3113 -0.2156 -1.3865

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