GENERAL INFO

Title: 000160597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -860.870293868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8557 0.3713 1.0073 1.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5842 -107.3200 -116.6203 3.8223 -1.1219 -2.0552

JOB |

Energies

Energy Value Units
SCF Done: -860.870399785 Eh
Zero-point correction 0.279892 Eh
Thermal correction to Energy 0.294828 Eh
Thermal correction to Enthalpy 0.295772 Eh
Thermal correction to Gibbs Free Energy 0.238463 Eh
Sum of electronic and zero-point Energies -860.590508 Eh
Sum of electronic and thermal Energies -860.575572 Eh
Sum of electronic and thermal Enthalpies -860.574628 Eh
Sum of electronic and thermal Free Energies -860.631936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8149 0.4203 1.0212 1.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0258 -107.8806 -116.6529 3.9033 -1.2198 -1.7701

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