GENERAL INFO

Title: 000207059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -1334.29730172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5496 4.5454 -0.1910 5.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6727 -156.6803 -176.4876 21.1171 -6.2969 -2.9868

JOB |

Energies

Energy Value Units
SCF Done: -1334.29730362 Eh
Zero-point correction 0.377191 Eh
Thermal correction to Energy 0.403607 Eh
Thermal correction to Enthalpy 0.404552 Eh
Thermal correction to Gibbs Free Energy 0.317490 Eh
Sum of electronic and zero-point Energies -1333.920112 Eh
Sum of electronic and thermal Energies -1333.893696 Eh
Sum of electronic and thermal Enthalpies -1333.892752 Eh
Sum of electronic and thermal Free Energies -1333.979813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4429 4.6074 -0.4593 5.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2816 -153.1311 -177.0316 -23.8313 1.9851 -1.0021

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