GENERAL INFO

Title: 000018446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1094.19004035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0193 0.6543 1.1315 1.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9486 -147.0014 -139.3828 -5.8478 -1.6770 -3.1038

JOB |

Energies

Energy Value Units
SCF Done: -1094.19009432 Eh
Zero-point correction 0.413396 Eh
Thermal correction to Energy 0.437198 Eh
Thermal correction to Enthalpy 0.438142 Eh
Thermal correction to Gibbs Free Energy 0.357902 Eh
Sum of electronic and zero-point Energies -1093.776699 Eh
Sum of electronic and thermal Energies -1093.752897 Eh
Sum of electronic and thermal Enthalpies -1093.751953 Eh
Sum of electronic and thermal Free Energies -1093.832192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0635 0.4125 -1.2023 1.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7069 -146.2851 -140.5128 4.6515 -2.0475 4.2580

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