GENERAL INFO

Title: 000064911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38795
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: -879.279144455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5318 -0.5639 0.8723 1.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5354 -118.6581 -115.6327 -10.6124 -7.5862 4.9414

JOB |

Energies

Energy Value Units
SCF Done: -879.279091498 Eh
Zero-point correction 0.308102 Eh
Thermal correction to Energy 0.327485 Eh
Thermal correction to Enthalpy 0.328429 Eh
Thermal correction to Gibbs Free Energy 0.257339 Eh
Sum of electronic and zero-point Energies -878.970989 Eh
Sum of electronic and thermal Energies -878.951606 Eh
Sum of electronic and thermal Enthalpies -878.950662 Eh
Sum of electronic and thermal Free Energies -879.021752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5347 0.4348 -0.9416 1.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5528 -117.4331 -117.1554 11.3733 6.2316 5.2279

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