GENERAL INFO

Title: 000043317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -785.745600223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3544 2.7994 0.4815 3.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9217 -99.9967 -115.7881 13.6073 1.8896 2.7102

JOB |

Energies

Energy Value Units
SCF Done: -785.745558099 Eh
Zero-point correction 0.272516 Eh
Thermal correction to Energy 0.287947 Eh
Thermal correction to Enthalpy 0.288892 Eh
Thermal correction to Gibbs Free Energy 0.228808 Eh
Sum of electronic and zero-point Energies -785.473042 Eh
Sum of electronic and thermal Energies -785.457611 Eh
Sum of electronic and thermal Enthalpies -785.456667 Eh
Sum of electronic and thermal Free Energies -785.516750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3508 2.8419 -0.0231 3.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3239 -99.4979 -116.2500 13.3413 -0.1134 0.0344

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