GENERAL INFO

Title: 000280082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO2
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: -935.838923981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3280 -2.6568 -0.0640 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8677 -112.4650 -129.4610 -4.0010 -1.3017 5.2471

JOB |

Energies

Energy Value Units
SCF Done: -935.838896298 Eh
Zero-point correction 0.266919 Eh
Thermal correction to Energy 0.283568 Eh
Thermal correction to Enthalpy 0.284512 Eh
Thermal correction to Gibbs Free Energy 0.221975 Eh
Sum of electronic and zero-point Energies -935.571977 Eh
Sum of electronic and thermal Energies -935.555329 Eh
Sum of electronic and thermal Enthalpies -935.554384 Eh
Sum of electronic and thermal Free Energies -935.616921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2439 -2.7185 -0.2375 3.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4239 -111.5406 -130.4606 4.0018 -0.8558 -2.9765

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