GENERAL INFO

Title: 000258255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O4
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: -1262.64910397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -4.3969 0.0147 4.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2109 -159.0106 -183.6033 -0.1111 -39.3320 -0.0623

JOB |

Energies

Energy Value Units
SCF Done: -1262.64879791 Eh
Zero-point correction 0.439049 Eh
Thermal correction to Energy 0.465949 Eh
Thermal correction to Enthalpy 0.466893 Eh
Thermal correction to Gibbs Free Energy 0.377116 Eh
Sum of electronic and zero-point Energies -1262.209749 Eh
Sum of electronic and thermal Energies -1262.182849 Eh
Sum of electronic and thermal Enthalpies -1262.181905 Eh
Sum of electronic and thermal Free Energies -1262.271682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 0.0007 4.3970 4.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5764 -176.2369 -159.4051 -43.0101 -0.0025 -0.0168

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