GENERAL INFO

Title: 000165279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1166.90438830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9283 -1.2763 -2.8821 3.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0631 -145.6971 -146.9195 -4.6866 -4.8511 -3.1519

JOB |

Energies

Energy Value Units
SCF Done: -1166.90431608 Eh
Zero-point correction 0.371401 Eh
Thermal correction to Energy 0.393095 Eh
Thermal correction to Enthalpy 0.394039 Eh
Thermal correction to Gibbs Free Energy 0.322142 Eh
Sum of electronic and zero-point Energies -1166.532915 Eh
Sum of electronic and thermal Energies -1166.511221 Eh
Sum of electronic and thermal Enthalpies -1166.510277 Eh
Sum of electronic and thermal Free Energies -1166.582175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7844 1.4289 -2.8527 3.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0414 -144.9877 -147.0345 -6.1117 5.1190 2.8381

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