GENERAL INFO

Title: 000264979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166979
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: -939.127428593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2305 -0.1609 0.8149 7.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5233 -124.9736 -125.7182 2.6950 -1.4452 0.5468

JOB |

Energies

Energy Value Units
SCF Done: -939.127370892 Eh
Zero-point correction 0.315045 Eh
Thermal correction to Energy 0.334691 Eh
Thermal correction to Enthalpy 0.335635 Eh
Thermal correction to Gibbs Free Energy 0.264985 Eh
Sum of electronic and zero-point Energies -938.812325 Eh
Sum of electronic and thermal Energies -938.792680 Eh
Sum of electronic and thermal Enthalpies -938.791736 Eh
Sum of electronic and thermal Free Energies -938.862386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2183 0.5496 -0.7572 7.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9616 -125.3933 -125.7381 -5.2321 1.1734 0.5553

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