GENERAL INFO

Title: 000054100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1011.87289904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8992 -3.6645 1.0872 4.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7813 -132.5367 -138.6461 -4.5624 -3.2543 6.2233

JOB |

Energies

Energy Value Units
SCF Done: -1011.87291955 Eh
Zero-point correction 0.358719 Eh
Thermal correction to Energy 0.380108 Eh
Thermal correction to Enthalpy 0.381052 Eh
Thermal correction to Gibbs Free Energy 0.308135 Eh
Sum of electronic and zero-point Energies -1011.514200 Eh
Sum of electronic and thermal Energies -1011.492811 Eh
Sum of electronic and thermal Enthalpies -1011.491867 Eh
Sum of electronic and thermal Free Energies -1011.564784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3840 4.5948 1.3256 4.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4329 -130.2192 -139.1177 7.0950 6.4386 -3.3425

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