GENERAL INFO

Title: 000163844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 2
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: -1010.68409515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7846 -5.3617 -1.1949 5.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1257 -142.8253 -136.8402 -14.9315 4.7631 -1.6894

JOB |

Energies

Energy Value Units
SCF Done: -1010.68412037 Eh
Zero-point correction 0.338289 Eh
Thermal correction to Energy 0.357924 Eh
Thermal correction to Enthalpy 0.358868 Eh
Thermal correction to Gibbs Free Energy 0.290035 Eh
Sum of electronic and zero-point Energies -1010.345831 Eh
Sum of electronic and thermal Energies -1010.326196 Eh
Sum of electronic and thermal Enthalpies -1010.325252 Eh
Sum of electronic and thermal Free Energies -1010.394085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6667 -5.3957 1.1110 5.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5523 -143.9063 -136.7082 14.1388 5.1608 1.4906

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