GENERAL INFO

Title: 000276137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO4
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: -1089.62688253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0394 -1.8157 1.9554 2.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1034 -130.5104 -140.6749 -15.1796 11.9187 -4.0495

JOB |

Energies

Energy Value Units
SCF Done: -1089.62686332 Eh
Zero-point correction 0.341116 Eh
Thermal correction to Energy 0.361506 Eh
Thermal correction to Enthalpy 0.362450 Eh
Thermal correction to Gibbs Free Energy 0.292046 Eh
Sum of electronic and zero-point Energies -1089.285748 Eh
Sum of electronic and thermal Energies -1089.265357 Eh
Sum of electronic and thermal Enthalpies -1089.264413 Eh
Sum of electronic and thermal Free Energies -1089.334817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0209 1.8696 1.9140 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6273 -130.9760 -140.8923 -15.4443 -11.6242 3.5864

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