GENERAL INFO

Title: 000208223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 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: -982.949771614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6140 0.8095 1.2889 1.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2706 -138.5227 -133.4402 -1.7532 3.4174 2.5312

JOB |

Energies

Energy Value Units
SCF Done: -982.949830899 Eh
Zero-point correction 0.420705 Eh
Thermal correction to Energy 0.442248 Eh
Thermal correction to Enthalpy 0.443192 Eh
Thermal correction to Gibbs Free Energy 0.368427 Eh
Sum of electronic and zero-point Energies -982.529126 Eh
Sum of electronic and thermal Energies -982.507583 Eh
Sum of electronic and thermal Enthalpies -982.506639 Eh
Sum of electronic and thermal Free Energies -982.581404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7178 0.6560 -1.3221 1.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6387 -140.5078 -134.3036 5.4766 4.2542 -3.9517

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