GENERAL INFO

Title: 000153319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1121.70073162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6804 5.1966 -1.0589 5.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1620 -141.8622 -140.1421 -26.2456 -2.0342 0.2312

JOB |

Energies

Energy Value Units
SCF Done: -1121.70073144 Eh
Zero-point correction 0.316647 Eh
Thermal correction to Energy 0.337818 Eh
Thermal correction to Enthalpy 0.338762 Eh
Thermal correction to Gibbs Free Energy 0.265316 Eh
Sum of electronic and zero-point Energies -1121.384085 Eh
Sum of electronic and thermal Energies -1121.362913 Eh
Sum of electronic and thermal Enthalpies -1121.361969 Eh
Sum of electronic and thermal Free Energies -1121.435415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7050 5.2230 0.8740 5.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8104 -141.1256 -140.2906 27.0849 -2.7468 0.1941

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