GENERAL INFO

Title: 000044644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 N 2 O 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1041.48460315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0896 -11.1802 -2.0490 11.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
29.2144 -75.6143 -130.2640 1.5008 -3.4795 0.7748

JOB |

Energies

Energy Value Units
SCF Done: -1041.48460054 Eh
Zero-point correction 0.521581 Eh
Thermal correction to Energy 0.548085 Eh
Thermal correction to Enthalpy 0.549029 Eh
Thermal correction to Gibbs Free Energy 0.461554 Eh
Sum of electronic and zero-point Energies -1040.963019 Eh
Sum of electronic and thermal Energies -1040.936516 Eh
Sum of electronic and thermal Enthalpies -1040.935571 Eh
Sum of electronic and thermal Free Energies -1041.023047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 -9.8227 1.4008 9.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
29.0888 -78.7577 -130.1959 -0.9509 -5.8407 1.6500

Report data Creative Commons License
This HTML file Creative Commons License