GENERAL INFO

Title: 000216588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126380
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: -1263.86041150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4875 -5.2122 -1.2246 5.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9964 -167.8574 -167.2234 10.0122 9.7677 -0.2366

JOB |

Energies

Energy Value Units
SCF Done: -1263.86039096 Eh
Zero-point correction 0.460224 Eh
Thermal correction to Energy 0.489189 Eh
Thermal correction to Enthalpy 0.490133 Eh
Thermal correction to Gibbs Free Energy 0.398006 Eh
Sum of electronic and zero-point Energies -1263.400167 Eh
Sum of electronic and thermal Energies -1263.371202 Eh
Sum of electronic and thermal Enthalpies -1263.370258 Eh
Sum of electronic and thermal Free Energies -1263.462385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5759 -5.2579 0.9630 5.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3944 -169.2389 -167.4876 -10.1609 8.7801 0.7038

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