GENERAL INFO

Title: 000157159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1088.86190303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0544 2.4934 -1.8446 4.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5201 -97.1068 -140.2990 15.2782 -2.0497 2.7003

JOB |

Energies

Energy Value Units
SCF Done: -1088.86194633 Eh
Zero-point correction 0.330399 Eh
Thermal correction to Energy 0.351893 Eh
Thermal correction to Enthalpy 0.352837 Eh
Thermal correction to Gibbs Free Energy 0.279487 Eh
Sum of electronic and zero-point Energies -1088.531547 Eh
Sum of electronic and thermal Energies -1088.510054 Eh
Sum of electronic and thermal Enthalpies -1088.509109 Eh
Sum of electronic and thermal Free Energies -1088.582459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2625 2.2277 1.1648 4.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9654 -94.6909 -140.6829 -19.9398 -3.7630 -2.4802

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