GENERAL INFO

Title: 000028886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1077.72301937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 -3.0572 0.0450 3.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2392 -153.4836 -149.4277 4.9456 -6.6682 5.5755

JOB |

Energies

Energy Value Units
SCF Done: -1077.72300103 Eh
Zero-point correction 0.478595 Eh
Thermal correction to Energy 0.504152 Eh
Thermal correction to Enthalpy 0.505097 Eh
Thermal correction to Gibbs Free Energy 0.419201 Eh
Sum of electronic and zero-point Energies -1077.244406 Eh
Sum of electronic and thermal Energies -1077.218849 Eh
Sum of electronic and thermal Enthalpies -1077.217904 Eh
Sum of electronic and thermal Free Energies -1077.303800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3891 2.9521 0.6938 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9801 -151.2843 -153.5718 2.9153 6.6585 -6.9045

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