GENERAL INFO

Title: 000248253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO2
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: -897.705302988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9288 0.6953 0.4375 4.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6064 -119.3814 -115.7440 -8.4941 -8.2799 8.1456

JOB |

Energies

Energy Value Units
SCF Done: -897.705285381 Eh
Zero-point correction 0.259402 Eh
Thermal correction to Energy 0.275718 Eh
Thermal correction to Enthalpy 0.276662 Eh
Thermal correction to Gibbs Free Energy 0.213671 Eh
Sum of electronic and zero-point Energies -897.445884 Eh
Sum of electronic and thermal Energies -897.429567 Eh
Sum of electronic and thermal Enthalpies -897.428623 Eh
Sum of electronic and thermal Free Energies -897.491615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9258 -0.8273 -0.1184 4.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3761 -109.4625 -125.8225 -11.9676 -1.2915 -0.3811

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