GENERAL INFO

Title: 000086769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 5
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: -1259.41901851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7727 -1.3286 4.1235 5.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8061 -143.6100 -150.7827 18.1553 -12.3051 -12.6037

JOB |

Energies

Energy Value Units
SCF Done: -1259.41903348 Eh
Zero-point correction 0.386507 Eh
Thermal correction to Energy 0.413072 Eh
Thermal correction to Enthalpy 0.414016 Eh
Thermal correction to Gibbs Free Energy 0.325324 Eh
Sum of electronic and zero-point Energies -1259.032527 Eh
Sum of electronic and thermal Energies -1259.005962 Eh
Sum of electronic and thermal Enthalpies -1259.005018 Eh
Sum of electronic and thermal Free Energies -1259.093709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6252 -1.2888 4.2659 5.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0616 -143.9007 -149.5523 17.2697 -12.6753 -13.3020

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