GENERAL INFO

Title: 000256512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4O2
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: -1182.43343543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9257 -5.5376 -4.9406 7.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9039 -154.6980 -162.9855 -23.6293 21.2052 4.0616

JOB |

Energies

Energy Value Units
SCF Done: -1182.43348761 Eh
Zero-point correction 0.410129 Eh
Thermal correction to Energy 0.437301 Eh
Thermal correction to Enthalpy 0.438245 Eh
Thermal correction to Gibbs Free Energy 0.349662 Eh
Sum of electronic and zero-point Energies -1182.023358 Eh
Sum of electronic and thermal Energies -1181.996187 Eh
Sum of electronic and thermal Enthalpies -1181.995242 Eh
Sum of electronic and thermal Free Energies -1182.083826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3037 -5.2941 5.2740 7.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5416 -158.7406 -160.5537 26.9237 18.6418 -5.2512

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