GENERAL INFO

Title: 000035444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -862.055814645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4237 -2.3834 0.7538 2.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8064 -119.6817 -118.3306 -6.0603 0.5752 -7.6076

JOB |

Energies

Energy Value Units
SCF Done: -862.055820235 Eh
Zero-point correction 0.297293 Eh
Thermal correction to Energy 0.315476 Eh
Thermal correction to Enthalpy 0.316420 Eh
Thermal correction to Gibbs Free Energy 0.248474 Eh
Sum of electronic and zero-point Energies -861.758528 Eh
Sum of electronic and thermal Energies -861.740345 Eh
Sum of electronic and thermal Enthalpies -861.739401 Eh
Sum of electronic and thermal Free Energies -861.807347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4395 2.4038 -0.6759 2.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8715 -119.4082 -118.8038 6.2713 -0.1498 -7.6298

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