GENERAL INFO

Title: 000096537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 6 O 2
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: -1407.16526283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1263 0.0558 2.6075 5.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2101 -250.3041 -199.3598 6.8773 -8.3029 -5.5239

JOB |

Energies

Energy Value Units
SCF Done: -1407.16526665 Eh
Zero-point correction 0.457678 Eh
Thermal correction to Energy 0.489947 Eh
Thermal correction to Enthalpy 0.490891 Eh
Thermal correction to Gibbs Free Energy 0.388471 Eh
Sum of electronic and zero-point Energies -1406.707589 Eh
Sum of electronic and thermal Energies -1406.675320 Eh
Sum of electronic and thermal Enthalpies -1406.674376 Eh
Sum of electronic and thermal Free Energies -1406.776796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9310 -2.6302 -1.3570 5.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9321 -224.8534 -224.0016 2.5064 12.6292 25.0059

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