GENERAL INFO

Title: 000233017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO2
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: -1014.33169804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7497 -0.8212 3.1850 3.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8259 -125.1077 -144.3494 -0.9388 -2.8720 -1.3540

JOB |

Energies

Energy Value Units
SCF Done: -1014.33171813 Eh
Zero-point correction 0.321802 Eh
Thermal correction to Energy 0.341700 Eh
Thermal correction to Enthalpy 0.342645 Eh
Thermal correction to Gibbs Free Energy 0.269643 Eh
Sum of electronic and zero-point Energies -1014.009917 Eh
Sum of electronic and thermal Energies -1013.990018 Eh
Sum of electronic and thermal Enthalpies -1013.989074 Eh
Sum of electronic and thermal Free Energies -1014.062075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7744 -0.9928 -3.1217 3.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0389 -124.9912 -144.8438 0.7957 -2.3126 0.4122

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