GENERAL INFO

Title: 000155891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 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: -1015.52476755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0302 0.6155 0.3889 6.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4955 -132.1538 -133.9528 -15.8319 -6.5924 -0.6315

JOB |

Energies

Energy Value Units
SCF Done: -1015.52478894 Eh
Zero-point correction 0.342637 Eh
Thermal correction to Energy 0.364106 Eh
Thermal correction to Enthalpy 0.365050 Eh
Thermal correction to Gibbs Free Energy 0.287567 Eh
Sum of electronic and zero-point Energies -1015.182152 Eh
Sum of electronic and thermal Energies -1015.160683 Eh
Sum of electronic and thermal Enthalpies -1015.159739 Eh
Sum of electronic and thermal Free Energies -1015.237222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0205 0.6579 -0.4618 6.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9114 -132.3836 -134.1249 15.6273 -7.3224 0.7630

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