GENERAL INFO

Title: 000224079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131253
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: -860.652111536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 -0.8632 -1.0435 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0311 -110.0541 -121.8851 5.4031 -11.2117 -6.6311

JOB |

Energies

Energy Value Units
SCF Done: -860.652128860 Eh
Zero-point correction 0.261087 Eh
Thermal correction to Energy 0.276979 Eh
Thermal correction to Enthalpy 0.277923 Eh
Thermal correction to Gibbs Free Energy 0.217203 Eh
Sum of electronic and zero-point Energies -860.391042 Eh
Sum of electronic and thermal Energies -860.375150 Eh
Sum of electronic and thermal Enthalpies -860.374206 Eh
Sum of electronic and thermal Free Energies -860.434925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 0.7062 -1.1603 1.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0078 -110.4784 -123.6329 5.1616 10.8166 2.9212

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