GENERAL INFO

Title: 000173978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -841.412412111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5948 -3.5089 0.3074 3.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6941 -79.4887 -122.0237 2.0816 0.2049 -3.6691

JOB |

Energies

Energy Value Units
SCF Done: -841.412425212 Eh
Zero-point correction 0.301176 Eh
Thermal correction to Energy 0.318695 Eh
Thermal correction to Enthalpy 0.319640 Eh
Thermal correction to Gibbs Free Energy 0.252678 Eh
Sum of electronic and zero-point Energies -841.111249 Eh
Sum of electronic and thermal Energies -841.093730 Eh
Sum of electronic and thermal Enthalpies -841.092786 Eh
Sum of electronic and thermal Free Energies -841.159747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7101 3.0605 -0.3856 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6277 -80.1342 -121.9665 0.1693 0.3466 -3.9500

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