GENERAL INFO

Title: 000130551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 4
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: -1165.82110181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1069 1.6886 -4.5197 4.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6870 -157.2388 -150.4580 6.0771 -10.4317 4.3249

JOB |

Energies

Energy Value Units
SCF Done: -1165.82102067 Eh
Zero-point correction 0.350047 Eh
Thermal correction to Energy 0.373611 Eh
Thermal correction to Enthalpy 0.374555 Eh
Thermal correction to Gibbs Free Energy 0.292823 Eh
Sum of electronic and zero-point Energies -1165.470973 Eh
Sum of electronic and thermal Energies -1165.447410 Eh
Sum of electronic and thermal Enthalpies -1165.446466 Eh
Sum of electronic and thermal Free Energies -1165.528198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2012 -1.6729 -4.5015 4.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1659 -156.4815 -150.3785 7.2209 10.1068 -3.5329

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