GENERAL INFO

Title: 000257867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.672104154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6588 0.4436 0.5673 5.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4181 -107.4258 -102.3797 -19.2513 9.0212 -5.5163

JOB |

Energies

Energy Value Units
SCF Done: -785.672051816 Eh
Zero-point correction 0.269254 Eh
Thermal correction to Energy 0.286123 Eh
Thermal correction to Enthalpy 0.287067 Eh
Thermal correction to Gibbs Free Energy 0.220622 Eh
Sum of electronic and zero-point Energies -785.402798 Eh
Sum of electronic and thermal Energies -785.385929 Eh
Sum of electronic and thermal Enthalpies -785.384984 Eh
Sum of electronic and thermal Free Energies -785.451430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6568 0.1394 0.7258 5.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5254 -101.2885 -109.4116 -21.6540 -4.2583 -4.1869

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