GENERAL INFO

Title: 000005584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2
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: -885.986456067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2761 0.7221 0.7949 1.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6834 -132.2032 -124.0836 -4.2064 -1.1673 -3.3300

JOB |

Energies

Energy Value Units
SCF Done: -885.986421967 Eh
Zero-point correction 0.412383 Eh
Thermal correction to Energy 0.433415 Eh
Thermal correction to Enthalpy 0.434359 Eh
Thermal correction to Gibbs Free Energy 0.361021 Eh
Sum of electronic and zero-point Energies -885.574039 Eh
Sum of electronic and thermal Energies -885.553007 Eh
Sum of electronic and thermal Enthalpies -885.552063 Eh
Sum of electronic and thermal Free Energies -885.625401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 -0.8809 -0.6723 1.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6289 -129.9885 -123.4104 3.2749 1.8638 -1.7482

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