GENERAL INFO

Title: 000219953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.573848882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6593 0.7196 -0.1406 0.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6221 -96.2754 -104.9939 -3.4558 -2.2900 6.0150

JOB |

Energies

Energy Value Units
SCF Done: -783.573827465 Eh
Zero-point correction 0.240716 Eh
Thermal correction to Energy 0.255626 Eh
Thermal correction to Enthalpy 0.256571 Eh
Thermal correction to Gibbs Free Energy 0.197460 Eh
Sum of electronic and zero-point Energies -783.333112 Eh
Sum of electronic and thermal Energies -783.318201 Eh
Sum of electronic and thermal Enthalpies -783.317257 Eh
Sum of electronic and thermal Free Energies -783.376367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6830 0.5571 0.4417 0.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7932 -93.1069 -108.0429 4.2218 0.0039 0.2624

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