GENERAL INFO

Title: 000235613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO2
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: -1015.54843034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6185 3.9804 4.0708 5.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3515 -136.0984 -138.9541 -0.2857 -0.7426 9.9516

JOB |

Energies

Energy Value Units
SCF Done: -1015.54850478 Eh
Zero-point correction 0.346757 Eh
Thermal correction to Energy 0.366230 Eh
Thermal correction to Enthalpy 0.367174 Eh
Thermal correction to Gibbs Free Energy 0.298233 Eh
Sum of electronic and zero-point Energies -1015.201748 Eh
Sum of electronic and thermal Energies -1015.182274 Eh
Sum of electronic and thermal Enthalpies -1015.181330 Eh
Sum of electronic and thermal Free Energies -1015.250272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3272 -5.7656 -0.1673 5.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0801 -128.0937 -147.4495 -0.3296 -0.2412 0.1618

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