GENERAL INFO

Title: 000271287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O4
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: -1372.13213547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6829 -2.6138 0.3050 3.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8048 -177.5069 -176.7162 -4.0384 6.3299 -9.4327

JOB |

Energies

Energy Value Units
SCF Done: -1372.13208673 Eh
Zero-point correction 0.450296 Eh
Thermal correction to Energy 0.478832 Eh
Thermal correction to Enthalpy 0.479776 Eh
Thermal correction to Gibbs Free Energy 0.389367 Eh
Sum of electronic and zero-point Energies -1371.681791 Eh
Sum of electronic and thermal Energies -1371.653255 Eh
Sum of electronic and thermal Enthalpies -1371.652311 Eh
Sum of electronic and thermal Free Energies -1371.742720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5801 -1.1640 -2.4716 3.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7042 -170.6790 -183.5864 -6.3337 -4.4216 7.1443

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