GENERAL INFO

Title: 000236246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.271880780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9565 -3.1257 2.6956 4.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2752 -114.6609 -114.6809 8.3180 0.0346 -2.4720

JOB |

Energies

Energy Value Units
SCF Done: -863.271880654 Eh
Zero-point correction 0.319227 Eh
Thermal correction to Energy 0.338480 Eh
Thermal correction to Enthalpy 0.339424 Eh
Thermal correction to Gibbs Free Energy 0.269575 Eh
Sum of electronic and zero-point Energies -862.952654 Eh
Sum of electronic and thermal Energies -862.933401 Eh
Sum of electronic and thermal Enthalpies -862.932457 Eh
Sum of electronic and thermal Free Energies -863.002306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7657 2.4270 3.4433 4.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3840 -116.9819 -114.0228 7.6839 2.2483 1.5416

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