GENERAL INFO

Title: 000239062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO4
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: -1243.11499071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3842 0.7139 2.8882 7.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6343 -164.3995 -154.2683 -12.8518 -4.2243 6.4010

JOB |

Energies

Energy Value Units
SCF Done: -1243.11497801 Eh
Zero-point correction 0.384310 Eh
Thermal correction to Energy 0.409730 Eh
Thermal correction to Enthalpy 0.410675 Eh
Thermal correction to Gibbs Free Energy 0.325592 Eh
Sum of electronic and zero-point Energies -1242.730668 Eh
Sum of electronic and thermal Energies -1242.705248 Eh
Sum of electronic and thermal Enthalpies -1242.704303 Eh
Sum of electronic and thermal Free Energies -1242.789386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2171 1.2307 -3.0726 7.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7465 -161.3060 -157.6699 14.5067 -1.7857 -6.6193

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