GENERAL INFO

Title: 000249694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO
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: -977.243084314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5479 -2.0249 -2.8571 3.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8736 -131.0443 -144.4520 -14.7819 -17.8114 4.1797

JOB |

Energies

Energy Value Units
SCF Done: -977.243087465 Eh
Zero-point correction 0.323160 Eh
Thermal correction to Energy 0.342773 Eh
Thermal correction to Enthalpy 0.343717 Eh
Thermal correction to Gibbs Free Energy 0.273373 Eh
Sum of electronic and zero-point Energies -976.919928 Eh
Sum of electronic and thermal Energies -976.900314 Eh
Sum of electronic and thermal Enthalpies -976.899370 Eh
Sum of electronic and thermal Free Energies -976.969714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3316 2.7270 2.3346 3.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4455 -126.5493 -145.9281 18.8085 13.3342 1.9635

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