GENERAL INFO

Title: 000093721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -943.927304537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5143 0.7707 -1.6092 1.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1154 -129.5161 -134.8262 5.6010 -8.1107 -6.3432

JOB |

Energies

Energy Value Units
SCF Done: -943.927346061 Eh
Zero-point correction 0.407577 Eh
Thermal correction to Energy 0.427881 Eh
Thermal correction to Enthalpy 0.428825 Eh
Thermal correction to Gibbs Free Energy 0.358916 Eh
Sum of electronic and zero-point Energies -943.519769 Eh
Sum of electronic and thermal Energies -943.499465 Eh
Sum of electronic and thermal Enthalpies -943.498521 Eh
Sum of electronic and thermal Free Energies -943.568430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4682 -1.1896 1.3456 1.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7156 -126.0325 -137.6065 -7.2220 6.1030 -4.3721

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