GENERAL INFO

Title: 000227393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143239
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: -1014.21435383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4191 4.3999 -2.5613 5.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5508 -139.3982 -138.7600 1.9150 -3.9041 8.6056

JOB |

Energies

Energy Value Units
SCF Done: -1014.21438211 Eh
Zero-point correction 0.321146 Eh
Thermal correction to Energy 0.340529 Eh
Thermal correction to Enthalpy 0.341473 Eh
Thermal correction to Gibbs Free Energy 0.270515 Eh
Sum of electronic and zero-point Energies -1013.893236 Eh
Sum of electronic and thermal Energies -1013.873853 Eh
Sum of electronic and thermal Enthalpies -1013.872909 Eh
Sum of electronic and thermal Free Energies -1013.943867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7053 4.4581 2.3923 5.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4041 -140.2390 -137.8041 -1.0201 -3.4140 -8.5814

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