GENERAL INFO

Title: 000157110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -1089.63182437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9992 1.4597 0.3868 1.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2482 -118.5063 -139.9790 9.8719 2.6456 0.3105

JOB |

Energies

Energy Value Units
SCF Done: -1089.63180442 Eh
Zero-point correction 0.340831 Eh
Thermal correction to Energy 0.361632 Eh
Thermal correction to Enthalpy 0.362577 Eh
Thermal correction to Gibbs Free Energy 0.292242 Eh
Sum of electronic and zero-point Energies -1089.290973 Eh
Sum of electronic and thermal Energies -1089.270172 Eh
Sum of electronic and thermal Enthalpies -1089.269228 Eh
Sum of electronic and thermal Free Energies -1089.339563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9611 -1.4964 0.3394 1.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7928 -117.5665 -140.2280 9.4716 -2.0971 0.0580

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