GENERAL INFO

Title: 000100103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1168.22752752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3950 -1.3981 -1.8371 2.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0314 -138.1407 -145.6200 1.0402 7.7426 -2.8583

JOB |

Energies

Energy Value Units
SCF Done: -1168.22746953 Eh
Zero-point correction 0.395714 Eh
Thermal correction to Energy 0.420409 Eh
Thermal correction to Enthalpy 0.421354 Eh
Thermal correction to Gibbs Free Energy 0.337819 Eh
Sum of electronic and zero-point Energies -1167.831755 Eh
Sum of electronic and thermal Energies -1167.807060 Eh
Sum of electronic and thermal Enthalpies -1167.806116 Eh
Sum of electronic and thermal Free Energies -1167.889651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6306 -0.8507 -1.9726 2.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6743 -138.2783 -145.9330 -4.9416 6.7081 -0.4863

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