GENERAL INFO

Title: 000004273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1408.47760459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8647 -1.2532 0.5713 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7278 -146.1496 -185.1259 -6.4742 -15.9263 3.0029

JOB |

Energies

Energy Value Units
SCF Done: -1408.47759364 Eh
Zero-point correction 0.486630 Eh
Thermal correction to Energy 0.517283 Eh
Thermal correction to Enthalpy 0.518227 Eh
Thermal correction to Gibbs Free Energy 0.418935 Eh
Sum of electronic and zero-point Energies -1407.990964 Eh
Sum of electronic and thermal Energies -1407.960311 Eh
Sum of electronic and thermal Enthalpies -1407.959367 Eh
Sum of electronic and thermal Free Energies -1408.058659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8358 -1.2834 0.5468 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8570 -146.3738 -185.5504 -6.8463 -15.7297 2.6683

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