GENERAL INFO

Title: 000075685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 3
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: -1093.46075031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3272 -0.4649 -2.2332 2.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9340 -158.8256 -149.0449 1.1524 4.1559 5.4569

JOB |

Energies

Energy Value Units
SCF Done: -1093.46077869 Eh
Zero-point correction 0.452412 Eh
Thermal correction to Energy 0.476027 Eh
Thermal correction to Enthalpy 0.476971 Eh
Thermal correction to Gibbs Free Energy 0.395599 Eh
Sum of electronic and zero-point Energies -1093.008367 Eh
Sum of electronic and thermal Energies -1092.984752 Eh
Sum of electronic and thermal Enthalpies -1092.983807 Eh
Sum of electronic and thermal Free Energies -1093.065180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3532 -0.6314 -2.1881 2.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8740 -157.9520 -150.1399 1.7438 3.8633 6.0970

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