GENERAL INFO

Title: 000287008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185168
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: -879.340104549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5984 0.0092 -0.0022 1.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2556 -117.1154 -119.7830 -13.1635 0.0298 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -879.340106126 Eh
Zero-point correction 0.307269 Eh
Thermal correction to Energy 0.325657 Eh
Thermal correction to Enthalpy 0.326602 Eh
Thermal correction to Gibbs Free Energy 0.260380 Eh
Sum of electronic and zero-point Energies -879.032837 Eh
Sum of electronic and thermal Energies -879.014449 Eh
Sum of electronic and thermal Enthalpies -879.013505 Eh
Sum of electronic and thermal Free Energies -879.079726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5984 -0.0061 0.0022 1.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3370 -117.1679 -119.7831 13.0949 -0.0035 0.0000

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