GENERAL INFO

Title: 000145138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 O 3
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: -1183.90855369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2906 4.4975 -4.7141 6.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6127 -159.4193 -160.1139 -1.5840 6.1086 5.5780

JOB |

Energies

Energy Value Units
SCF Done: -1183.90852157 Eh
Zero-point correction 0.365699 Eh
Thermal correction to Energy 0.390443 Eh
Thermal correction to Enthalpy 0.391387 Eh
Thermal correction to Gibbs Free Energy 0.305021 Eh
Sum of electronic and zero-point Energies -1183.542823 Eh
Sum of electronic and thermal Energies -1183.518078 Eh
Sum of electronic and thermal Enthalpies -1183.517134 Eh
Sum of electronic and thermal Free Energies -1183.603500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2937 -6.5155 0.0215 6.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4045 -162.6094 -154.3151 4.6510 -0.2881 -0.0137

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