GENERAL INFO

Title: 000273820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O8
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: -1618.58183418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2102 -0.1524 0.9866 3.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5838 -165.8936 -189.9507 -4.1244 -4.8984 -3.8568

JOB |

Energies

Energy Value Units
SCF Done: -1618.58176341 Eh
Zero-point correction 0.469978 Eh
Thermal correction to Energy 0.504030 Eh
Thermal correction to Enthalpy 0.504974 Eh
Thermal correction to Gibbs Free Energy 0.399978 Eh
Sum of electronic and zero-point Energies -1618.111785 Eh
Sum of electronic and thermal Energies -1618.077734 Eh
Sum of electronic and thermal Enthalpies -1618.076790 Eh
Sum of electronic and thermal Free Energies -1618.181785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1363 0.9368 -0.7686 3.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4276 -170.1110 -189.3478 5.9123 0.8006 -7.5584

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