GENERAL INFO

Title: 000054736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1074.37592685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9218 5.0335 -0.1547 5.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8641 -153.6881 -151.2112 0.8239 -8.1499 0.8598

JOB |

Energies

Energy Value Units
SCF Done: -1074.37594208 Eh
Zero-point correction 0.428808 Eh
Thermal correction to Energy 0.451739 Eh
Thermal correction to Enthalpy 0.452683 Eh
Thermal correction to Gibbs Free Energy 0.376061 Eh
Sum of electronic and zero-point Energies -1073.947134 Eh
Sum of electronic and thermal Energies -1073.924203 Eh
Sum of electronic and thermal Enthalpies -1073.923259 Eh
Sum of electronic and thermal Free Energies -1073.999881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2039 4.6046 -0.3902 5.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7894 -153.6829 -149.4152 7.2513 -10.6133 -1.4953

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