GENERAL INFO

Title: 000148059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1152.77037276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5796 -1.0952 1.8134 3.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7144 -146.3497 -168.0729 3.6470 4.6944 11.7838

JOB |

Energies

Energy Value Units
SCF Done: -1152.77037509 Eh
Zero-point correction 0.476906 Eh
Thermal correction to Energy 0.506218 Eh
Thermal correction to Enthalpy 0.507162 Eh
Thermal correction to Gibbs Free Energy 0.413683 Eh
Sum of electronic and zero-point Energies -1152.293469 Eh
Sum of electronic and thermal Energies -1152.264157 Eh
Sum of electronic and thermal Enthalpies -1152.263213 Eh
Sum of electronic and thermal Free Energies -1152.356693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6298 -1.2670 1.6171 3.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6263 -147.2956 -168.5008 3.2478 2.1520 11.9382

Report data Creative Commons License
This HTML file Creative Commons License