GENERAL INFO

Title: 000286381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO
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: -860.674009989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2673 3.7514 0.1138 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1896 -111.6657 -128.1358 -7.7950 -2.0118 -1.7338

JOB |

Energies

Energy Value Units
SCF Done: -860.674007262 Eh
Zero-point correction 0.262743 Eh
Thermal correction to Energy 0.278411 Eh
Thermal correction to Enthalpy 0.279355 Eh
Thermal correction to Gibbs Free Energy 0.218335 Eh
Sum of electronic and zero-point Energies -860.411264 Eh
Sum of electronic and thermal Energies -860.395596 Eh
Sum of electronic and thermal Enthalpies -860.394652 Eh
Sum of electronic and thermal Free Energies -860.455673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3264 3.7306 -0.1254 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0918 -111.8363 -128.1853 7.3433 -1.7968 1.7454

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