GENERAL INFO

Title: 000147677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1127.75183887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2430 -1.6226 0.1284 5.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2489 -135.9320 -146.5147 -22.3231 -0.7668 -3.4750

JOB |

Energies

Energy Value Units
SCF Done: -1127.75191235 Eh
Zero-point correction 0.346916 Eh
Thermal correction to Energy 0.367660 Eh
Thermal correction to Enthalpy 0.368604 Eh
Thermal correction to Gibbs Free Energy 0.296261 Eh
Sum of electronic and zero-point Energies -1127.404996 Eh
Sum of electronic and thermal Energies -1127.384252 Eh
Sum of electronic and thermal Enthalpies -1127.383308 Eh
Sum of electronic and thermal Free Energies -1127.455651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1819 1.8067 -0.1094 5.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2612 -134.2350 -146.8785 21.5520 1.7769 -3.1755

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