GENERAL INFO

Title: 000090454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.663421703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2850 -1.0898 -0.4170 2.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8202 -122.8032 -128.6237 -5.8047 -6.1100 -1.1193

JOB |

Energies

Energy Value Units
SCF Done: -920.663409179 Eh
Zero-point correction 0.368409 Eh
Thermal correction to Energy 0.387152 Eh
Thermal correction to Enthalpy 0.388097 Eh
Thermal correction to Gibbs Free Energy 0.320569 Eh
Sum of electronic and zero-point Energies -920.295000 Eh
Sum of electronic and thermal Energies -920.276257 Eh
Sum of electronic and thermal Enthalpies -920.275313 Eh
Sum of electronic and thermal Free Energies -920.342840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3669 0.8202 -0.5565 2.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4191 -122.0201 -128.3730 -3.2589 6.8906 -0.7721

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