GENERAL INFO

Title: 000064175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 N 1
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: -1023.39929938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1854 -0.4416 0.2482 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0539 -151.0117 -152.6391 0.9519 -3.1761 -2.1072

JOB |

Energies

Energy Value Units
SCF Done: -1023.39920520 Eh
Zero-point correction 0.476550 Eh
Thermal correction to Energy 0.496704 Eh
Thermal correction to Enthalpy 0.497648 Eh
Thermal correction to Gibbs Free Energy 0.428391 Eh
Sum of electronic and zero-point Energies -1022.922656 Eh
Sum of electronic and thermal Energies -1022.902501 Eh
Sum of electronic and thermal Enthalpies -1022.901557 Eh
Sum of electronic and thermal Free Energies -1022.970814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1560 -0.5290 -0.2103 1.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4554 -150.6333 -152.9565 -1.1019 -2.9205 2.1506

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