GENERAL INFO

Title: 000207021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123719
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: -886.035415964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3186 2.8956 -0.2833 4.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4834 -123.9541 -134.7104 -5.5927 0.3498 -3.4519

JOB |

Energies

Energy Value Units
SCF Done: -886.035310512 Eh
Zero-point correction 0.417300 Eh
Thermal correction to Energy 0.436412 Eh
Thermal correction to Enthalpy 0.437356 Eh
Thermal correction to Gibbs Free Energy 0.369386 Eh
Sum of electronic and zero-point Energies -885.618011 Eh
Sum of electronic and thermal Energies -885.598898 Eh
Sum of electronic and thermal Enthalpies -885.597954 Eh
Sum of electronic and thermal Free Energies -885.665924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0116 -3.2094 -0.3309 4.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8095 -126.0685 -134.6870 -6.7614 -0.6437 3.3619

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