GENERAL INFO

Title: 000132706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 8
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: -1329.43049269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5615 2.4036 3.2248 4.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8355 -165.6004 -181.1538 -13.5208 8.1390 -13.1257

JOB |

Energies

Energy Value Units
SCF Done: -1329.43044742 Eh
Zero-point correction 0.480677 Eh
Thermal correction to Energy 0.510397 Eh
Thermal correction to Enthalpy 0.511341 Eh
Thermal correction to Gibbs Free Energy 0.412673 Eh
Sum of electronic and zero-point Energies -1328.949770 Eh
Sum of electronic and thermal Energies -1328.920051 Eh
Sum of electronic and thermal Enthalpies -1328.919106 Eh
Sum of electronic and thermal Free Energies -1329.017775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7339 -2.4006 3.1921 4.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5487 -165.9329 -183.1991 -14.1580 -8.6036 11.8522

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