GENERAL INFO

Title: 000053339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 O 2
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: -1123.70809557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5687 -1.0454 -0.6350 1.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4992 -133.6854 -142.5161 -0.9090 10.1091 4.1910

JOB |

Energies

Energy Value Units
SCF Done: -1123.70807082 Eh
Zero-point correction 0.332547 Eh
Thermal correction to Energy 0.354137 Eh
Thermal correction to Enthalpy 0.355081 Eh
Thermal correction to Gibbs Free Energy 0.279900 Eh
Sum of electronic and zero-point Energies -1123.375524 Eh
Sum of electronic and thermal Energies -1123.353934 Eh
Sum of electronic and thermal Enthalpies -1123.352990 Eh
Sum of electronic and thermal Free Energies -1123.428170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3903 -1.4230 -0.0381 1.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4079 -131.7537 -145.1664 -0.5453 10.2424 0.3640

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