GENERAL INFO

Title: 000121382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -884.779779545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0513 0.1686 -0.2295 0.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3696 -129.6582 -121.0098 -8.1977 0.1784 2.7610

JOB |

Energies

Energy Value Units
SCF Done: -884.779798667 Eh
Zero-point correction 0.388951 Eh
Thermal correction to Energy 0.409596 Eh
Thermal correction to Enthalpy 0.410540 Eh
Thermal correction to Gibbs Free Energy 0.338676 Eh
Sum of electronic and zero-point Energies -884.390848 Eh
Sum of electronic and thermal Energies -884.370203 Eh
Sum of electronic and thermal Enthalpies -884.369259 Eh
Sum of electronic and thermal Free Energies -884.441123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 -0.1824 -0.2238 0.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8342 -127.4050 -120.8092 -7.6751 0.1148 -2.2004

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