GENERAL INFO

Title: 000011213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -901.477909514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3398 1.6284 -3.8871 6.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9974 -126.4882 -110.3033 10.5237 4.4025 1.9499

JOB |

Energies

Energy Value Units
SCF Done: -901.477971508 Eh
Zero-point correction 0.345337 Eh
Thermal correction to Energy 0.361196 Eh
Thermal correction to Enthalpy 0.362140 Eh
Thermal correction to Gibbs Free Energy 0.304645 Eh
Sum of electronic and zero-point Energies -901.132635 Eh
Sum of electronic and thermal Energies -901.116776 Eh
Sum of electronic and thermal Enthalpies -901.115831 Eh
Sum of electronic and thermal Free Energies -901.173326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4607 -1.3915 -3.8417 6.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2458 -128.4125 -110.1495 10.3608 -4.8408 -1.1278

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