GENERAL INFO

Title: 000162840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 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: -1469.51556945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2141 4.6529 -3.1491 5.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3898 -184.7942 -187.0995 28.5282 -27.4026 -7.9416

JOB |

Energies

Energy Value Units
SCF Done: -1469.51556123 Eh
Zero-point correction 0.484729 Eh
Thermal correction to Energy 0.516749 Eh
Thermal correction to Enthalpy 0.517693 Eh
Thermal correction to Gibbs Free Energy 0.418639 Eh
Sum of electronic and zero-point Energies -1469.030832 Eh
Sum of electronic and thermal Energies -1468.998813 Eh
Sum of electronic and thermal Enthalpies -1468.997868 Eh
Sum of electronic and thermal Free Energies -1469.096922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2865 4.6387 -3.1414 5.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0604 -184.1170 -187.7663 28.2172 -27.1196 -7.9043

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