GENERAL INFO

Title: 000072543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1338.92103737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8692 0.3048 -2.1627 4.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9303 -167.9089 -170.0588 -7.3920 -9.1534 3.0279

JOB |

Energies

Energy Value Units
SCF Done: -1338.92101480 Eh
Zero-point correction 0.459171 Eh
Thermal correction to Energy 0.490069 Eh
Thermal correction to Enthalpy 0.491013 Eh
Thermal correction to Gibbs Free Energy 0.391423 Eh
Sum of electronic and zero-point Energies -1338.461844 Eh
Sum of electronic and thermal Energies -1338.430946 Eh
Sum of electronic and thermal Enthalpies -1338.430002 Eh
Sum of electronic and thermal Free Energies -1338.529592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9270 -1.1799 1.7150 4.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2494 -165.5073 -172.3348 12.2111 -2.1849 0.7896

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