GENERAL INFO

Title: 000051289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32428
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: -1168.15911166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2137 0.8069 -5.7797 7.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2719 -137.4827 -147.7247 6.5523 -5.9838 -2.5051

JOB |

Energies

Energy Value Units
SCF Done: -1168.15915025 Eh
Zero-point correction 0.395517 Eh
Thermal correction to Energy 0.419487 Eh
Thermal correction to Enthalpy 0.420431 Eh
Thermal correction to Gibbs Free Energy 0.340913 Eh
Sum of electronic and zero-point Energies -1167.763633 Eh
Sum of electronic and thermal Energies -1167.739663 Eh
Sum of electronic and thermal Enthalpies -1167.738719 Eh
Sum of electronic and thermal Free Energies -1167.818238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1102 1.0571 -4.9580 7.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1144 -137.8838 -150.4531 6.8976 -4.7138 0.1715

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