GENERAL INFO

Title: 000202266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1041.24131561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.4661 -0.0771 0.7705 31.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
45.7513 -121.5488 -125.6516 -0.1169 11.2016 1.8116

JOB |

Energies

Energy Value Units
SCF Done: -1041.24134343 Eh
Zero-point correction 0.512252 Eh
Thermal correction to Energy 0.534890 Eh
Thermal correction to Enthalpy 0.535834 Eh
Thermal correction to Gibbs Free Energy 0.461280 Eh
Sum of electronic and zero-point Energies -1040.729091 Eh
Sum of electronic and thermal Energies -1040.706454 Eh
Sum of electronic and thermal Enthalpies -1040.705510 Eh
Sum of electronic and thermal Free Energies -1040.780063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.8547 -1.1791 1.0411 28.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
29.7252 -121.5953 -125.7792 5.1303 9.4460 2.4442

Report data Creative Commons License
This HTML file Creative Commons License