GENERAL INFO

Title: 000060654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45417
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: -1069.83155210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3587 3.9800 -0.9121 5.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7516 -128.2560 -140.7854 6.0899 -3.2778 -0.5312

JOB |

Energies

Energy Value Units
SCF Done: -1069.83158952 Eh
Zero-point correction 0.358017 Eh
Thermal correction to Energy 0.377002 Eh
Thermal correction to Enthalpy 0.377947 Eh
Thermal correction to Gibbs Free Energy 0.309887 Eh
Sum of electronic and zero-point Energies -1069.473573 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 -1069.521703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3725 -4.0682 -0.0288 5.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5566 -128.7475 -140.3909 7.2520 1.8802 -2.1327

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