GENERAL INFO

Title: 000263412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO4
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: -1206.22337993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7651 -2.3158 -0.8412 5.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1640 -166.5516 -140.4798 -15.1437 -7.5370 -9.5352

JOB |

Energies

Energy Value Units
SCF Done: -1206.22317959 Eh
Zero-point correction 0.401279 Eh
Thermal correction to Energy 0.425588 Eh
Thermal correction to Enthalpy 0.426532 Eh
Thermal correction to Gibbs Free Energy 0.344478 Eh
Sum of electronic and zero-point Energies -1205.821900 Eh
Sum of electronic and thermal Energies -1205.797592 Eh
Sum of electronic and thermal Enthalpies -1205.796648 Eh
Sum of electronic and thermal Free Energies -1205.878702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1959 1.0077 0.8758 5.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5082 -153.4850 -145.9613 11.5768 12.5138 -11.7405

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