GENERAL INFO

Title: 000283522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178435
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: -1164.83472802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5309 -2.7319 4.0035 5.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7167 -135.0527 -142.4236 -1.7385 -1.1444 9.4052

JOB |

Energies

Energy Value Units
SCF Done: -1164.83476757 Eh
Zero-point correction 0.341340 Eh
Thermal correction to Energy 0.365948 Eh
Thermal correction to Enthalpy 0.366892 Eh
Thermal correction to Gibbs Free Energy 0.282425 Eh
Sum of electronic and zero-point Energies -1164.493428 Eh
Sum of electronic and thermal Energies -1164.468820 Eh
Sum of electronic and thermal Enthalpies -1164.467875 Eh
Sum of electronic and thermal Free Energies -1164.552343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9223 2.9687 4.0212 5.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6044 -132.2162 -143.1310 -4.5076 -0.8209 -9.3071

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