GENERAL INFO

Title: 000272514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.673366930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2883 -0.1844 1.6934 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3925 -111.1736 -109.4274 4.1052 -1.1965 0.0680

JOB |

Energies

Energy Value Units
SCF Done: -821.673364370 Eh
Zero-point correction 0.249366 Eh
Thermal correction to Energy 0.264443 Eh
Thermal correction to Enthalpy 0.265387 Eh
Thermal correction to Gibbs Free Energy 0.205219 Eh
Sum of electronic and zero-point Energies -821.423998 Eh
Sum of electronic and thermal Energies -821.408921 Eh
Sum of electronic and thermal Enthalpies -821.407977 Eh
Sum of electronic and thermal Free Energies -821.468145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2946 0.1528 -1.6844 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1937 -111.2615 -109.3928 -3.8474 1.2145 0.1231

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