GENERAL INFO

Title: 000159999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96356
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: -1128.87010918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8465 1.3868 -0.4330 2.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7913 -128.7783 -145.7275 11.9047 -2.5417 -0.3571

JOB |

Energies

Energy Value Units
SCF Done: -1128.87012794 Eh
Zero-point correction 0.368874 Eh
Thermal correction to Energy 0.391094 Eh
Thermal correction to Enthalpy 0.392038 Eh
Thermal correction to Gibbs Free Energy 0.318433 Eh
Sum of electronic and zero-point Energies -1128.501254 Eh
Sum of electronic and thermal Energies -1128.479034 Eh
Sum of electronic and thermal Enthalpies -1128.478090 Eh
Sum of electronic and thermal Free Energies -1128.551695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8473 -1.3998 0.3848 2.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9965 -128.4201 -145.8856 -11.9339 2.0247 -0.1700

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