GENERAL INFO

Title: 000239112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2
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: -1039.41342935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 2.8069 -1.3096 3.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7825 -144.0651 -148.1722 0.5001 0.2268 -1.1267

JOB |

Energies

Energy Value Units
SCF Done: -1039.41336949 Eh
Zero-point correction 0.454830 Eh
Thermal correction to Energy 0.481259 Eh
Thermal correction to Enthalpy 0.482203 Eh
Thermal correction to Gibbs Free Energy 0.393964 Eh
Sum of electronic and zero-point Energies -1038.958540 Eh
Sum of electronic and thermal Energies -1038.932111 Eh
Sum of electronic and thermal Enthalpies -1038.931167 Eh
Sum of electronic and thermal Free Energies -1039.019405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0489 -2.7958 1.3330 3.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8297 -144.4736 -148.2605 -0.8039 -1.0914 -0.8925

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