GENERAL INFO

Title: 000022654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 5
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: -1164.72759640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6627 2.1388 0.7133 2.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7636 -137.0116 -143.1681 -6.6941 2.3513 2.1286

JOB |

Energies

Energy Value Units
SCF Done: -1164.72760422 Eh
Zero-point correction 0.341502 Eh
Thermal correction to Energy 0.365030 Eh
Thermal correction to Enthalpy 0.365974 Eh
Thermal correction to Gibbs Free Energy 0.287758 Eh
Sum of electronic and zero-point Energies -1164.386102 Eh
Sum of electronic and thermal Energies -1164.362574 Eh
Sum of electronic and thermal Enthalpies -1164.361630 Eh
Sum of electronic and thermal Free Energies -1164.439846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6493 -2.0215 1.0067 2.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0641 -137.8660 -143.3763 4.3840 -3.8002 -2.7088

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