GENERAL INFO

Title: 000247315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO
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: -939.153370303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7350 1.3118 -3.3004 3.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2466 -131.0517 -125.6122 6.1894 3.0068 4.1161

JOB |

Energies

Energy Value Units
SCF Done: -939.153388939 Eh
Zero-point correction 0.316563 Eh
Thermal correction to Energy 0.336063 Eh
Thermal correction to Enthalpy 0.337007 Eh
Thermal correction to Gibbs Free Energy 0.266806 Eh
Sum of electronic and zero-point Energies -938.836826 Eh
Sum of electronic and thermal Energies -938.817326 Eh
Sum of electronic and thermal Enthalpies -938.816382 Eh
Sum of electronic and thermal Free Energies -938.886583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9746 2.0276 -2.8443 3.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1560 -131.4916 -124.1894 6.2610 4.2483 2.5010

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