GENERAL INFO

Title: 000283302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180338
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: -1014.30250557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5325 0.5967 1.4249 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2849 -132.9196 -132.9046 14.5222 4.8258 -5.4626

JOB |

Energies

Energy Value Units
SCF Done: -1014.30240656 Eh
Zero-point correction 0.321551 Eh
Thermal correction to Energy 0.341365 Eh
Thermal correction to Enthalpy 0.342310 Eh
Thermal correction to Gibbs Free Energy 0.270995 Eh
Sum of electronic and zero-point Energies -1013.980856 Eh
Sum of electronic and thermal Energies -1013.961041 Eh
Sum of electronic and thermal Enthalpies -1013.960097 Eh
Sum of electronic and thermal Free Energies -1014.031411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6754 0.0038 1.2819 2.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4406 -127.5575 -133.1333 10.4018 -5.7927 3.2188

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