GENERAL INFO

Title: 000063748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 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: -1277.52115930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8149 -1.2900 1.6158 2.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6244 -159.9126 -158.6915 25.8032 14.2944 7.9160

JOB |

Energies

Energy Value Units
SCF Done: -1277.52115022 Eh
Zero-point correction 0.408095 Eh
Thermal correction to Energy 0.432905 Eh
Thermal correction to Enthalpy 0.433849 Eh
Thermal correction to Gibbs Free Energy 0.351141 Eh
Sum of electronic and zero-point Energies -1277.113055 Eh
Sum of electronic and thermal Energies -1277.088246 Eh
Sum of electronic and thermal Enthalpies -1277.087302 Eh
Sum of electronic and thermal Free Energies -1277.170010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8175 -1.2419 1.6498 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7813 -159.0316 -159.2239 26.2501 13.0852 8.2953

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