GENERAL INFO

Title: 000065747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38355
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: -1339.03392583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6926 4.6813 0.4092 4.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1945 -147.9486 -175.3588 -3.4594 0.5706 2.2173

JOB |

Energies

Energy Value Units
SCF Done: -1339.03395257 Eh
Zero-point correction 0.470728 Eh
Thermal correction to Energy 0.497306 Eh
Thermal correction to Enthalpy 0.498250 Eh
Thermal correction to Gibbs Free Energy 0.414189 Eh
Sum of electronic and zero-point Energies -1338.563225 Eh
Sum of electronic and thermal Energies -1338.536647 Eh
Sum of electronic and thermal Enthalpies -1338.535703 Eh
Sum of electronic and thermal Free Energies -1338.619763 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7207 4.6909 0.1914 4.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3256 -148.5392 -175.5145 -3.0767 0.8689 0.9381

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