GENERAL INFO

Title: 000133060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 2
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: -879.135964191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7192 -0.3569 -0.5437 0.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8039 -117.6230 -118.4029 -13.5538 3.0476 2.1444

JOB |

Energies

Energy Value Units
SCF Done: -879.135964202 Eh
Zero-point correction 0.306569 Eh
Thermal correction to Energy 0.325155 Eh
Thermal correction to Enthalpy 0.326099 Eh
Thermal correction to Gibbs Free Energy 0.256186 Eh
Sum of electronic and zero-point Energies -878.829396 Eh
Sum of electronic and thermal Energies -878.810809 Eh
Sum of electronic and thermal Enthalpies -878.809865 Eh
Sum of electronic and thermal Free Energies -878.879779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7165 0.3601 0.5452 0.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8458 -117.5162 -118.4351 13.7603 -2.9476 2.1405

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