GENERAL INFO

Title: 000219063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N5O3
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: -1314.02767709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3084 0.5180 -2.6326 2.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2679 -127.5006 -179.4261 -19.6767 -8.3566 2.8463

JOB |

Energies

Energy Value Units
SCF Done: -1314.02762214 Eh
Zero-point correction 0.450304 Eh
Thermal correction to Energy 0.479800 Eh
Thermal correction to Enthalpy 0.480744 Eh
Thermal correction to Gibbs Free Energy 0.385356 Eh
Sum of electronic and zero-point Energies -1313.577318 Eh
Sum of electronic and thermal Energies -1313.547822 Eh
Sum of electronic and thermal Enthalpies -1313.546878 Eh
Sum of electronic and thermal Free Energies -1313.642266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7259 -0.8543 2.2810 2.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7673 -159.1453 -174.0411 14.0176 -15.9372 3.6929

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