GENERAL INFO

Title: 000151627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99294
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: -1168.10342987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3439 0.0058 0.8952 0.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8535 -138.4181 -152.9233 -3.0008 -2.2109 -2.8587

JOB |

Energies

Energy Value Units
SCF Done: -1168.10340744 Eh
Zero-point correction 0.396627 Eh
Thermal correction to Energy 0.420008 Eh
Thermal correction to Enthalpy 0.420952 Eh
Thermal correction to Gibbs Free Energy 0.344316 Eh
Sum of electronic and zero-point Energies -1167.706781 Eh
Sum of electronic and thermal Energies -1167.683399 Eh
Sum of electronic and thermal Enthalpies -1167.682455 Eh
Sum of electronic and thermal Free Energies -1167.759092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 0.0440 -0.8975 0.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5139 -138.8494 -152.7761 3.3220 -1.8738 3.3627

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