GENERAL INFO

Title: 000044399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28766
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: -862.043374595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1992 -1.2819 -0.1696 1.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3156 -99.4898 -121.9714 2.1746 -2.4676 -3.2743

JOB |

Energies

Energy Value Units
SCF Done: -862.043321086 Eh
Zero-point correction 0.296333 Eh
Thermal correction to Energy 0.314370 Eh
Thermal correction to Enthalpy 0.315315 Eh
Thermal correction to Gibbs Free Energy 0.249671 Eh
Sum of electronic and zero-point Energies -861.746988 Eh
Sum of electronic and thermal Energies -861.728951 Eh
Sum of electronic and thermal Enthalpies -861.728006 Eh
Sum of electronic and thermal Free Energies -861.793650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2396 1.1986 0.3715 1.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0226 -98.7629 -122.4523 -2.0469 1.9239 0.8729

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