GENERAL INFO

Title: 000174977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1041.03642041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9127 -0.1861 0.9769 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0876 -158.4854 -122.0401 0.6211 3.8981 2.4403

JOB |

Energies

Energy Value Units
SCF Done: -1041.03641518 Eh
Zero-point correction 0.490625 Eh
Thermal correction to Energy 0.517410 Eh
Thermal correction to Enthalpy 0.518355 Eh
Thermal correction to Gibbs Free Energy 0.433126 Eh
Sum of electronic and zero-point Energies -1040.545790 Eh
Sum of electronic and thermal Energies -1040.519005 Eh
Sum of electronic and thermal Enthalpies -1040.518061 Eh
Sum of electronic and thermal Free Energies -1040.603289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2168 0.8601 -0.3447 2.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8961 -122.2525 -158.2334 4.7087 -0.8615 -3.8775

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