GENERAL INFO

Title: 000233055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135681
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: -1014.32873963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5837 0.8816 2.5318 2.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3807 -121.0344 -145.6003 1.2942 -2.6779 0.2411

JOB |

Energies

Energy Value Units
SCF Done: -1014.32875930 Eh
Zero-point correction 0.322031 Eh
Thermal correction to Energy 0.341686 Eh
Thermal correction to Enthalpy 0.342630 Eh
Thermal correction to Gibbs Free Energy 0.271290 Eh
Sum of electronic and zero-point Energies -1014.006728 Eh
Sum of electronic and thermal Energies -1013.987073 Eh
Sum of electronic and thermal Enthalpies -1013.986129 Eh
Sum of electronic and thermal Free Energies -1014.057469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4655 -0.9762 -2.5216 2.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2886 -121.1553 -145.8792 -1.7649 2.9394 -0.0622

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