GENERAL INFO

Title: 000090748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60529
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: -943.927304462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5144 -0.7713 1.6091 1.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1161 -129.5137 -134.8290 5.6033 -8.1070 -6.3429

JOB |

Energies

Energy Value Units
SCF Done: -943.927346004 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 0.358917 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 -943.568429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4683 -1.1899 1.3456 1.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7160 -126.0321 -137.6074 7.2225 -6.1001 -4.3722

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