GENERAL INFO

Title: 000295286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185573
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: -879.336553763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4145 -5.7151 -0.1862 6.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7105 -105.8615 -125.3633 -3.6055 -1.0809 0.8263

JOB |

Energies

Energy Value Units
SCF Done: -879.336560246 Eh
Zero-point correction 0.308177 Eh
Thermal correction to Energy 0.327292 Eh
Thermal correction to Enthalpy 0.328236 Eh
Thermal correction to Gibbs Free Energy 0.258175 Eh
Sum of electronic and zero-point Energies -879.028383 Eh
Sum of electronic and thermal Energies -879.009268 Eh
Sum of electronic and thermal Enthalpies -879.008324 Eh
Sum of electronic and thermal Free Energies -879.078385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6238 5.6251 0.0039 6.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4920 -106.9981 -125.4253 3.1082 -0.0193 0.0588

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