GENERAL INFO

Title: 000184681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112486
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: -939.192635495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8613 -1.2782 0.2274 2.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7119 -133.4383 -136.6461 -0.8872 0.3770 -2.1305

JOB |

Energies

Energy Value Units
SCF Done: -939.192613184 Eh
Zero-point correction 0.320480 Eh
Thermal correction to Energy 0.337756 Eh
Thermal correction to Enthalpy 0.338700 Eh
Thermal correction to Gibbs Free Energy 0.276004 Eh
Sum of electronic and zero-point Energies -938.872133 Eh
Sum of electronic and thermal Energies -938.854857 Eh
Sum of electronic and thermal Enthalpies -938.853913 Eh
Sum of electronic and thermal Free Energies -938.916610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8895 -1.2420 -0.1905 2.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2200 -133.5578 -136.7340 1.9172 0.5260 2.0450

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