GENERAL INFO

Title: 000208840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -940.527587164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9484 0.9127 -0.6758 1.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8982 -120.5270 -135.9794 -5.8895 0.6552 -2.2470

JOB |

Energies

Energy Value Units
SCF Done: -940.527554615 Eh
Zero-point correction 0.351852 Eh
Thermal correction to Energy 0.372590 Eh
Thermal correction to Enthalpy 0.373534 Eh
Thermal correction to Gibbs Free Energy 0.301422 Eh
Sum of electronic and zero-point Energies -940.175702 Eh
Sum of electronic and thermal Energies -940.154965 Eh
Sum of electronic and thermal Enthalpies -940.154020 Eh
Sum of electronic and thermal Free Energies -940.226133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8409 -1.0262 0.6543 1.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1204 -119.1566 -136.1219 7.5800 -0.6775 -1.7890

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