GENERAL INFO

Title: 000293185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2
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: -879.231067466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0034 -0.0001 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3475 -122.6535 -107.4169 -0.0541 11.6647 0.0738

JOB |

Energies

Energy Value Units
SCF Done: -879.231058312 Eh
Zero-point correction 0.303123 Eh
Thermal correction to Energy 0.323400 Eh
Thermal correction to Enthalpy 0.324345 Eh
Thermal correction to Gibbs Free Energy 0.252212 Eh
Sum of electronic and zero-point Energies -878.927935 Eh
Sum of electronic and thermal Energies -878.907658 Eh
Sum of electronic and thermal Enthalpies -878.906714 Eh
Sum of electronic and thermal Free Energies -878.978846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0729 -106.6906 -122.6544 -11.7981 -0.0063 -0.0168

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