GENERAL INFO

Title: 000005092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2966
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: -901.547912235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6486 3.3793 -0.6063 6.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6227 -109.9749 -119.5861 -4.3590 5.2759 7.5152

JOB |

Energies

Energy Value Units
SCF Done: -901.547953520 Eh
Zero-point correction 0.342388 Eh
Thermal correction to Energy 0.361629 Eh
Thermal correction to Enthalpy 0.362573 Eh
Thermal correction to Gibbs Free Energy 0.292803 Eh
Sum of electronic and zero-point Energies -901.205565 Eh
Sum of electronic and thermal Energies -901.186325 Eh
Sum of electronic and thermal Enthalpies -901.185381 Eh
Sum of electronic and thermal Free Energies -901.255150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5255 -3.5302 0.8361 6.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6192 -109.0830 -120.0512 2.6532 -5.2799 6.7728

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