GENERAL INFO

Title: 000251685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO5
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: -1164.80531606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8763 2.5579 -2.1341 3.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1388 -135.0535 -150.9755 -12.6812 9.8569 7.3701

JOB |

Energies

Energy Value Units
SCF Done: -1164.80530907 Eh
Zero-point correction 0.340662 Eh
Thermal correction to Energy 0.365237 Eh
Thermal correction to Enthalpy 0.366181 Eh
Thermal correction to Gibbs Free Energy 0.284010 Eh
Sum of electronic and zero-point Energies -1164.464647 Eh
Sum of electronic and thermal Energies -1164.440072 Eh
Sum of electronic and thermal Enthalpies -1164.439128 Eh
Sum of electronic and thermal Free Energies -1164.521299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0554 2.8699 -1.4689 3.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6164 -137.5507 -146.0647 -16.7388 8.2619 8.7055

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