GENERAL INFO

Title: 000295019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185802
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: -879.326892537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1255 -6.2070 -0.0008 6.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9168 -107.3869 -125.3779 -6.4776 -0.0019 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -879.326888544 Eh
Zero-point correction 0.307336 Eh
Thermal correction to Energy 0.326750 Eh
Thermal correction to Enthalpy 0.327694 Eh
Thermal correction to Gibbs Free Energy 0.257873 Eh
Sum of electronic and zero-point Energies -879.019552 Eh
Sum of electronic and thermal Energies -879.000139 Eh
Sum of electronic and thermal Enthalpies -878.999195 Eh
Sum of electronic and thermal Free Energies -879.069016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1087 6.2073 -0.0008 6.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9582 -108.0178 -125.3778 -6.3414 0.0018 -0.0081

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