GENERAL INFO

Title: 000052681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33804
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: -884.767808767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4401 0.0945 -0.7007 1.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2846 -124.4206 -127.5534 0.6607 2.7212 -0.1926

JOB |

Energies

Energy Value Units
SCF Done: -884.767807011 Eh
Zero-point correction 0.391183 Eh
Thermal correction to Energy 0.410915 Eh
Thermal correction to Enthalpy 0.411859 Eh
Thermal correction to Gibbs Free Energy 0.341643 Eh
Sum of electronic and zero-point Energies -884.376624 Eh
Sum of electronic and thermal Energies -884.356892 Eh
Sum of electronic and thermal Enthalpies -884.355948 Eh
Sum of electronic and thermal Free Energies -884.426164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4143 -0.3640 -0.6651 1.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2085 -124.1184 -127.4029 1.0225 -2.9414 -0.3988

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