GENERAL INFO

Title: 000114294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 1 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: -786.112711525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2684 1.4219 1.5086 2.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6575 -63.9017 -101.0599 -5.8646 -2.2598 -1.2532

JOB |

Energies

Energy Value Units
SCF Done: -786.112674609 Eh
Zero-point correction 0.285485 Eh
Thermal correction to Energy 0.301277 Eh
Thermal correction to Enthalpy 0.302222 Eh
Thermal correction to Gibbs Free Energy 0.240934 Eh
Sum of electronic and zero-point Energies -785.827189 Eh
Sum of electronic and thermal Energies -785.811397 Eh
Sum of electronic and thermal Enthalpies -785.810453 Eh
Sum of electronic and thermal Free Energies -785.871740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9850 1.7768 -1.2959 2.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7898 -64.1153 -100.7369 5.8549 -1.1407 4.4930

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