GENERAL INFO

Title: 000247269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151076
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: -1263.79747248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5713 -129.5413 -171.1505 -6.9674 -2.1913 -7.2063

JOB |

Energies

Energy Value Units
SCF Done: -1263.79750833 Eh
Zero-point correction 0.457523 Eh
Thermal correction to Energy 0.486921 Eh
Thermal correction to Enthalpy 0.487865 Eh
Thermal correction to Gibbs Free Energy 0.392298 Eh
Sum of electronic and zero-point Energies -1263.339986 Eh
Sum of electronic and thermal Energies -1263.310587 Eh
Sum of electronic and thermal Enthalpies -1263.309643 Eh
Sum of electronic and thermal Free Energies -1263.405211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1810 -129.0933 -171.9825 6.9480 -3.9959 -4.0725

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