GENERAL INFO

Title: 000150237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100079
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: -974.826188096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1647 1.3955 2.9201 6.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8054 -121.0807 -142.9445 13.6658 7.3964 2.6908

JOB |

Energies

Energy Value Units
SCF Done: -974.826163623 Eh
Zero-point correction 0.359779 Eh
Thermal correction to Energy 0.381074 Eh
Thermal correction to Enthalpy 0.382018 Eh
Thermal correction to Gibbs Free Energy 0.307778 Eh
Sum of electronic and zero-point Energies -974.466385 Eh
Sum of electronic and thermal Energies -974.445090 Eh
Sum of electronic and thermal Enthalpies -974.444146 Eh
Sum of electronic and thermal Free Energies -974.518385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0124 3.1185 1.6140 6.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7445 -124.1590 -141.5526 12.7502 2.6242 -4.2500

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