GENERAL INFO

Title: 000135683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1049.95519284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4114 -2.8248 -2.8371 6.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7456 -119.4616 -146.7055 11.0610 3.5734 3.1386

JOB |

Energies

Energy Value Units
SCF Done: -1049.95515539 Eh
Zero-point correction 0.364010 Eh
Thermal correction to Energy 0.386163 Eh
Thermal correction to Enthalpy 0.387107 Eh
Thermal correction to Gibbs Free Energy 0.311154 Eh
Sum of electronic and zero-point Energies -1049.591145 Eh
Sum of electronic and thermal Energies -1049.568993 Eh
Sum of electronic and thermal Enthalpies -1049.568049 Eh
Sum of electronic and thermal Free Energies -1049.644002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4689 -4.8874 1.2078 6.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5930 -124.7143 -145.9326 -10.8498 0.4753 3.6568

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