GENERAL INFO

Title: 000268379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N6O2
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: -1331.13211702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0009 -0.0034 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5837 -164.1183 -183.6277 -71.7544 -17.2292 3.1544

JOB |

Energies

Energy Value Units
SCF Done: -1331.13222280 Eh
Zero-point correction 0.450350 Eh
Thermal correction to Energy 0.477846 Eh
Thermal correction to Enthalpy 0.478790 Eh
Thermal correction to Gibbs Free Energy 0.388468 Eh
Sum of electronic and zero-point Energies -1330.681873 Eh
Sum of electronic and thermal Energies -1330.654377 Eh
Sum of electronic and thermal Enthalpies -1330.653432 Eh
Sum of electronic and thermal Free Energies -1330.743755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0002 0.0035 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8520 -163.4534 -184.0263 73.7720 1.8499 -0.3712

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