GENERAL INFO

Title: 000023287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -940.299902313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0256 0.4916 0.5700 5.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6252 -121.9071 -130.9333 -2.4071 6.8918 -6.7409

JOB |

Energies

Energy Value Units
SCF Done: -940.299857231 Eh
Zero-point correction 0.338082 Eh
Thermal correction to Energy 0.357643 Eh
Thermal correction to Enthalpy 0.358587 Eh
Thermal correction to Gibbs Free Energy 0.287494 Eh
Sum of electronic and zero-point Energies -939.961776 Eh
Sum of electronic and thermal Energies -939.942214 Eh
Sum of electronic and thermal Enthalpies -939.941270 Eh
Sum of electronic and thermal Free Energies -940.012363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0535 0.1377 0.5176 5.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7506 -123.2502 -130.5091 -5.7363 -7.7141 6.0466

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