GENERAL INFO

Title: 000081154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1236.03456326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3320 0.0002 0.3272 0.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7170 -164.1653 -158.4548 -0.0168 0.6881 -0.0184

JOB |

Energies

Energy Value Units
SCF Done: -1236.03456542 Eh
Zero-point correction 0.336476 Eh
Thermal correction to Energy 0.359232 Eh
Thermal correction to Enthalpy 0.360176 Eh
Thermal correction to Gibbs Free Energy 0.284609 Eh
Sum of electronic and zero-point Energies -1235.698089 Eh
Sum of electronic and thermal Energies -1235.675333 Eh
Sum of electronic and thermal Enthalpies -1235.674389 Eh
Sum of electronic and thermal Free Energies -1235.749956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3256 0.0000 0.3337 0.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6583 -164.1652 -158.4364 0.0010 1.2990 -0.0250

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