GENERAL INFO

Title: 000210735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126911
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: -925.235592588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3385 0.2426 -0.1730 0.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5170 -132.6170 -136.0701 -0.9525 6.8531 2.9855

JOB |

Energies

Energy Value Units
SCF Done: -925.235549705 Eh
Zero-point correction 0.444431 Eh
Thermal correction to Energy 0.464600 Eh
Thermal correction to Enthalpy 0.465544 Eh
Thermal correction to Gibbs Free Energy 0.396966 Eh
Sum of electronic and zero-point Energies -924.791118 Eh
Sum of electronic and thermal Energies -924.770950 Eh
Sum of electronic and thermal Enthalpies -924.770006 Eh
Sum of electronic and thermal Free Energies -924.838584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2726 0.3206 0.1622 0.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4784 -132.4168 -136.4522 0.1118 7.3316 -1.2550

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