GENERAL INFO

Title: 000297502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O5
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: -1377.14967091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1245 2.4010 -1.5076 5.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0159 -199.0025 -172.9592 -6.2324 -3.2089 13.2554

JOB |

Energies

Energy Value Units
SCF Done: -1377.14959156 Eh
Zero-point correction 0.471104 Eh
Thermal correction to Energy 0.501033 Eh
Thermal correction to Enthalpy 0.501977 Eh
Thermal correction to Gibbs Free Energy 0.405955 Eh
Sum of electronic and zero-point Energies -1376.678488 Eh
Sum of electronic and thermal Energies -1376.648559 Eh
Sum of electronic and thermal Enthalpies -1376.647614 Eh
Sum of electronic and thermal Free Energies -1376.743636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5682 1.7616 -1.0413 5.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0976 -193.7944 -176.7175 -11.4982 0.2127 14.4885

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