GENERAL INFO

Title: 000253582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155668
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: -939.154027479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2333 0.1247 0.0003 2.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9960 -117.4648 -126.8241 -9.4100 0.0164 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -939.154021432 Eh
Zero-point correction 0.317310 Eh
Thermal correction to Energy 0.334581 Eh
Thermal correction to Enthalpy 0.335525 Eh
Thermal correction to Gibbs Free Energy 0.271666 Eh
Sum of electronic and zero-point Energies -938.836711 Eh
Sum of electronic and thermal Energies -938.819440 Eh
Sum of electronic and thermal Enthalpies -938.818496 Eh
Sum of electronic and thermal Free Energies -938.882356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2371 0.0199 -0.0003 2.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4639 -118.7310 -126.8240 10.1923 -0.0167 -0.0098

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