GENERAL INFO

Title: 000055878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36855
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: -920.707138381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5528 0.7882 0.5961 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4130 -130.5465 -126.1337 -9.1254 -2.6342 1.9485

JOB |

Energies

Energy Value Units
SCF Done: -920.707145964 Eh
Zero-point correction 0.368915 Eh
Thermal correction to Energy 0.388304 Eh
Thermal correction to Enthalpy 0.389248 Eh
Thermal correction to Gibbs Free Energy 0.321670 Eh
Sum of electronic and zero-point Energies -920.338231 Eh
Sum of electronic and thermal Energies -920.318842 Eh
Sum of electronic and thermal Enthalpies -920.317898 Eh
Sum of electronic and thermal Free Energies -920.385476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5821 0.6228 -0.6144 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7598 -131.3291 -126.1380 7.8875 -2.7183 -1.8272

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