GENERAL INFO

Title: 000298979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2
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: -925.223951106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4616 -0.3029 -3.3253 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4219 -132.3747 -148.6684 1.2328 4.0880 -1.5215

JOB |

Energies

Energy Value Units
SCF Done: -925.223867033 Eh
Zero-point correction 0.437214 Eh
Thermal correction to Energy 0.461281 Eh
Thermal correction to Enthalpy 0.462225 Eh
Thermal correction to Gibbs Free Energy 0.382318 Eh
Sum of electronic and zero-point Energies -924.786653 Eh
Sum of electronic and thermal Energies -924.762586 Eh
Sum of electronic and thermal Enthalpies -924.761642 Eh
Sum of electronic and thermal Free Energies -924.841549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4630 0.5819 -3.2871 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7325 -132.5815 -148.5701 1.5253 -3.0528 2.5402

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