GENERAL INFO

Title: 000131826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1337.84158910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2298 -1.6907 0.3002 2.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3948 -162.9265 -176.8888 -10.5986 12.4861 4.9987

JOB |

Energies

Energy Value Units
SCF Done: -1337.84153806 Eh
Zero-point correction 0.440455 Eh
Thermal correction to Energy 0.470076 Eh
Thermal correction to Enthalpy 0.471020 Eh
Thermal correction to Gibbs Free Energy 0.376126 Eh
Sum of electronic and zero-point Energies -1337.401083 Eh
Sum of electronic and thermal Energies -1337.371462 Eh
Sum of electronic and thermal Enthalpies -1337.370518 Eh
Sum of electronic and thermal Free Energies -1337.465412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1191 -1.7875 0.1081 2.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6516 -162.3224 -178.2935 -9.4418 12.8434 5.6185

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