GENERAL INFO

Title: 000215677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H32N2
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: -1041.78680251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4460 0.1843 -0.4277 0.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0845 -153.8002 -152.3109 3.9308 -4.7868 0.6810

JOB |

Energies

Energy Value Units
SCF Done: -1041.78684403 Eh
Zero-point correction 0.506367 Eh
Thermal correction to Energy 0.529816 Eh
Thermal correction to Enthalpy 0.530760 Eh
Thermal correction to Gibbs Free Energy 0.451146 Eh
Sum of electronic and zero-point Energies -1041.280477 Eh
Sum of electronic and thermal Energies -1041.257028 Eh
Sum of electronic and thermal Enthalpies -1041.256084 Eh
Sum of electronic and thermal Free Energies -1041.335698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4432 -0.1931 -0.4267 0.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1667 -153.8578 -152.3496 4.0603 4.7976 -0.7054

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