GENERAL INFO

Title: 000164936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 3
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: -1149.50768057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2508 2.2851 2.9318 3.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8093 -146.7331 -159.1474 -5.1455 -4.2769 -0.2134

JOB |

Energies

Energy Value Units
SCF Done: -1149.50777637 Eh
Zero-point correction 0.432405 Eh
Thermal correction to Energy 0.456738 Eh
Thermal correction to Enthalpy 0.457682 Eh
Thermal correction to Gibbs Free Energy 0.378876 Eh
Sum of electronic and zero-point Energies -1149.075371 Eh
Sum of electronic and thermal Energies -1149.051039 Eh
Sum of electronic and thermal Enthalpies -1149.050095 Eh
Sum of electronic and thermal Free Energies -1149.128900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8488 2.2014 3.1327 3.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0725 -144.5499 -159.8905 -5.1504 -3.6887 1.7365

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