GENERAL INFO

Title: 000090600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62741
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: -862.055750612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7289 -1.2070 -3.0335 4.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6252 -117.8120 -114.1751 -4.0261 -16.1468 -1.4507

JOB |

Energies

Energy Value Units
SCF Done: -862.055729217 Eh
Zero-point correction 0.299931 Eh
Thermal correction to Energy 0.316855 Eh
Thermal correction to Enthalpy 0.317799 Eh
Thermal correction to Gibbs Free Energy 0.253545 Eh
Sum of electronic and zero-point Energies -861.755798 Eh
Sum of electronic and thermal Energies -861.738875 Eh
Sum of electronic and thermal Enthalpies -861.737931 Eh
Sum of electronic and thermal Free Energies -861.802184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6455 -3.3181 0.3095 4.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7497 -115.6509 -116.8525 -17.0423 -0.2166 2.5915

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