GENERAL INFO

Title: 000116136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.285183398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8152 1.1143 -4.1950 5.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8941 -109.8234 -123.7433 0.1560 -8.3278 3.5923

JOB |

Energies

Energy Value Units
SCF Done: -863.285146345 Eh
Zero-point correction 0.318774 Eh
Thermal correction to Energy 0.338169 Eh
Thermal correction to Enthalpy 0.339113 Eh
Thermal correction to Gibbs Free Energy 0.269241 Eh
Sum of electronic and zero-point Energies -862.966373 Eh
Sum of electronic and thermal Energies -862.946978 Eh
Sum of electronic and thermal Enthalpies -862.946034 Eh
Sum of electronic and thermal Free Energies -863.015906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9228 -1.0606 4.1350 5.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4004 -109.5398 -124.0795 0.4213 8.3188 3.4026

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