GENERAL INFO

Title: 000003148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 3
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: -1069.83155256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3588 3.9796 0.9134 5.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7512 -128.2581 -140.7838 -6.0892 -3.2783 0.5359

JOB |

Energies

Energy Value Units
SCF Done: -1069.83158991 Eh
Zero-point correction 0.358018 Eh
Thermal correction to Energy 0.377003 Eh
Thermal correction to Enthalpy 0.377947 Eh
Thermal correction to Gibbs Free Energy 0.309889 Eh
Sum of electronic and zero-point Energies -1069.473572 Eh
Sum of electronic and thermal Energies -1069.454587 Eh
Sum of electronic and thermal Enthalpies -1069.453643 Eh
Sum of electronic and thermal Free Energies -1069.521701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3725 -4.0682 -0.0285 5.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5564 -128.7491 -140.3897 7.2515 1.8784 -2.1324

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