GENERAL INFO

Title: 000243258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO2
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: -940.557784136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3531 1.7378 0.5304 4.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1032 -130.7377 -136.9369 -22.0644 5.4136 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -940.557776464 Eh
Zero-point correction 0.352090 Eh
Thermal correction to Energy 0.373609 Eh
Thermal correction to Enthalpy 0.374553 Eh
Thermal correction to Gibbs Free Energy 0.296416 Eh
Sum of electronic and zero-point Energies -940.205687 Eh
Sum of electronic and thermal Energies -940.184168 Eh
Sum of electronic and thermal Enthalpies -940.183224 Eh
Sum of electronic and thermal Free Energies -940.261360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3616 -1.7150 -0.5345 4.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1077 -130.4820 -137.0569 22.2090 -4.2399 0.3960

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