GENERAL INFO

Title: 000256313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.117674264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9015 -1.0127 -3.3064 5.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2773 -106.2736 -115.3132 2.6052 -2.8811 -0.3962

JOB |

Energies

Energy Value Units
SCF Done: -825.117629967 Eh
Zero-point correction 0.309815 Eh
Thermal correction to Energy 0.329429 Eh
Thermal correction to Enthalpy 0.330373 Eh
Thermal correction to Gibbs Free Energy 0.261339 Eh
Sum of electronic and zero-point Energies -824.807815 Eh
Sum of electronic and thermal Energies -824.788201 Eh
Sum of electronic and thermal Enthalpies -824.787257 Eh
Sum of electronic and thermal Free Energies -824.856291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2990 0.9160 2.6572 5.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7404 -106.0839 -115.2892 -3.0618 0.8877 -0.4103

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