GENERAL INFO

Title: 000018677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 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: -955.661272919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8494 4.6014 -1.0242 6.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6019 -110.6065 -124.4125 1.2764 -0.7444 -0.2081

JOB |

Energies

Energy Value Units
SCF Done: -955.661246263 Eh
Zero-point correction 0.331944 Eh
Thermal correction to Energy 0.353697 Eh
Thermal correction to Enthalpy 0.354641 Eh
Thermal correction to Gibbs Free Energy 0.279813 Eh
Sum of electronic and zero-point Energies -955.329302 Eh
Sum of electronic and thermal Energies -955.307549 Eh
Sum of electronic and thermal Enthalpies -955.306605 Eh
Sum of electronic and thermal Free Energies -955.381433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0907 -4.3739 1.0815 6.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5714 -109.9706 -124.4705 -0.8247 0.9777 -0.3576

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