GENERAL INFO

Title: 000131893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -955.087831414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4555 4.5782 -1.6125 8.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8966 -161.6107 -131.4908 -8.7401 1.6799 12.8885

JOB |

Energies

Energy Value Units
SCF Done: -955.087726964 Eh
Zero-point correction 0.317060 Eh
Thermal correction to Energy 0.338394 Eh
Thermal correction to Enthalpy 0.339338 Eh
Thermal correction to Gibbs Free Energy 0.265897 Eh
Sum of electronic and zero-point Energies -954.770667 Eh
Sum of electronic and thermal Energies -954.749333 Eh
Sum of electronic and thermal Enthalpies -954.748389 Eh
Sum of electronic and thermal Free Energies -954.821830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3295 3.7646 2.6250 7.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3703 -159.1817 -133.5939 -5.9982 -6.1067 -14.5549

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