GENERAL INFO

Title: 000245891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O4
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: -1263.98955766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 -0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2080 -191.5598 -165.9170 0.0093 -0.9029 -0.0286

JOB |

Energies

Energy Value Units
SCF Done: -1263.98954598 Eh
Zero-point correction 0.460852 Eh
Thermal correction to Energy 0.489326 Eh
Thermal correction to Enthalpy 0.490270 Eh
Thermal correction to Gibbs Free Energy 0.395802 Eh
Sum of electronic and zero-point Energies -1263.528694 Eh
Sum of electronic and thermal Energies -1263.500220 Eh
Sum of electronic and thermal Enthalpies -1263.499276 Eh
Sum of electronic and thermal Free Energies -1263.593744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2211 -191.5597 -165.9039 -0.0118 -1.0547 0.0310

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