GENERAL INFO

Title: 000057604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1128.87941747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0980 3.6219 1.0186 4.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2952 -145.8595 -141.8002 -17.3476 9.6860 3.1473

JOB |

Energies

Energy Value Units
SCF Done: -1128.87943212 Eh
Zero-point correction 0.370366 Eh
Thermal correction to Energy 0.390847 Eh
Thermal correction to Enthalpy 0.391791 Eh
Thermal correction to Gibbs Free Energy 0.320016 Eh
Sum of electronic and zero-point Energies -1128.509066 Eh
Sum of electronic and thermal Energies -1128.488586 Eh
Sum of electronic and thermal Enthalpies -1128.487641 Eh
Sum of electronic and thermal Free Energies -1128.559416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2128 -3.0558 -2.0229 4.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9598 -145.4941 -140.7490 19.3286 -3.6037 1.3489

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