GENERAL INFO

Title: 000186620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 O 1
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: -939.182080769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1848 -2.2076 -0.3501 2.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3795 -116.3900 -140.9523 15.6957 3.0266 2.1080

JOB |

Energies

Energy Value Units
SCF Done: -939.182102019 Eh
Zero-point correction 0.319158 Eh
Thermal correction to Energy 0.337339 Eh
Thermal correction to Enthalpy 0.338283 Eh
Thermal correction to Gibbs Free Energy 0.272213 Eh
Sum of electronic and zero-point Energies -938.862944 Eh
Sum of electronic and thermal Energies -938.844763 Eh
Sum of electronic and thermal Enthalpies -938.843819 Eh
Sum of electronic and thermal Free Energies -938.909889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2257 2.1942 0.2885 2.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0400 -116.9784 -141.0713 -15.3691 -2.4984 1.3185

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