GENERAL INFO

Title: 000132032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 O 6
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: -1522.39611900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5274 -6.1394 1.2253 7.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4059 -135.8369 -191.6369 22.4536 4.8595 -16.0988

JOB |

Energies

Energy Value Units
SCF Done: -1522.39606055 Eh
Zero-point correction 0.459816 Eh
Thermal correction to Energy 0.490091 Eh
Thermal correction to Enthalpy 0.491035 Eh
Thermal correction to Gibbs Free Energy 0.395524 Eh
Sum of electronic and zero-point Energies -1521.936245 Eh
Sum of electronic and thermal Energies -1521.905969 Eh
Sum of electronic and thermal Enthalpies -1521.905025 Eh
Sum of electronic and thermal Free Energies -1522.000536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8867 6.4480 -1.3156 7.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3699 -133.3720 -191.1639 -12.7197 -6.5194 -16.2889

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