GENERAL INFO

Title: 000121813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -937.963335641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4311 5.0519 -0.0006 7.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6302 -138.0004 -123.0878 12.4673 -0.0062 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -937.963363276 Eh
Zero-point correction 0.294467 Eh
Thermal correction to Energy 0.310952 Eh
Thermal correction to Enthalpy 0.311896 Eh
Thermal correction to Gibbs Free Energy 0.249770 Eh
Sum of electronic and zero-point Energies -937.668897 Eh
Sum of electronic and thermal Energies -937.652411 Eh
Sum of electronic and thermal Enthalpies -937.651467 Eh
Sum of electronic and thermal Free Energies -937.713593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5374 4.9349 0.0006 7.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2799 -137.3706 -123.0874 -12.6981 -0.0066 -0.0123

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