GENERAL INFO

Title: 000088574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 1
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: -974.774945460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4429 1.1129 0.5789 1.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2487 -121.0474 -139.3619 4.8481 -1.1645 1.1806

JOB |

Energies

Energy Value Units
SCF Done: -974.774993042 Eh
Zero-point correction 0.359395 Eh
Thermal correction to Energy 0.380937 Eh
Thermal correction to Enthalpy 0.381881 Eh
Thermal correction to Gibbs Free Energy 0.305792 Eh
Sum of electronic and zero-point Energies -974.415598 Eh
Sum of electronic and thermal Energies -974.394056 Eh
Sum of electronic and thermal Enthalpies -974.393112 Eh
Sum of electronic and thermal Free Energies -974.469201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1915 -1.2813 0.7712 1.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6820 -120.1428 -139.0177 4.5758 0.0969 -3.0610

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