GENERAL INFO

Title: 000225606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2
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: -885.983146080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1609 0.5658 -0.1349 0.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6273 -129.2283 -123.9501 -0.7290 -3.2768 0.1976

JOB |

Energies

Energy Value Units
SCF Done: -885.983199166 Eh
Zero-point correction 0.412514 Eh
Thermal correction to Energy 0.433043 Eh
Thermal correction to Enthalpy 0.433987 Eh
Thermal correction to Gibbs Free Energy 0.361709 Eh
Sum of electronic and zero-point Energies -885.570685 Eh
Sum of electronic and thermal Energies -885.550156 Eh
Sum of electronic and thermal Enthalpies -885.549212 Eh
Sum of electronic and thermal Free Energies -885.621490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1692 0.5592 -0.1530 0.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1414 -129.3122 -124.4573 -0.9481 -3.9088 0.4108

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