GENERAL INFO

Title: 000019792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15310
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: -1011.87527280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3577 -2.3401 1.4950 3.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3360 -130.0128 -138.9445 7.2105 -0.6814 8.5011

JOB |

Energies

Energy Value Units
SCF Done: -1011.87526614 Eh
Zero-point correction 0.358782 Eh
Thermal correction to Energy 0.380173 Eh
Thermal correction to Enthalpy 0.381117 Eh
Thermal correction to Gibbs Free Energy 0.308050 Eh
Sum of electronic and zero-point Energies -1011.516485 Eh
Sum of electronic and thermal Energies -1011.495093 Eh
Sum of electronic and thermal Enthalpies -1011.494149 Eh
Sum of electronic and thermal Free Energies -1011.567216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4833 2.1561 1.6456 3.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9098 -127.6467 -140.3761 8.0488 1.8379 -7.6959

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