GENERAL INFO

Title: 000295017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185813
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: -879.322806248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3655 5.8871 0.9294 5.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3327 -108.2446 -125.1379 6.4826 1.7547 2.9806

JOB |

Energies

Energy Value Units
SCF Done: -879.322804413 Eh
Zero-point correction 0.308114 Eh
Thermal correction to Energy 0.327241 Eh
Thermal correction to Enthalpy 0.328186 Eh
Thermal correction to Gibbs Free Energy 0.258948 Eh
Sum of electronic and zero-point Energies -879.014691 Eh
Sum of electronic and thermal Energies -878.995563 Eh
Sum of electronic and thermal Enthalpies -878.994619 Eh
Sum of electronic and thermal Free Energies -879.063857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3857 5.8903 -0.9005 5.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3217 -109.0803 -125.1378 -6.1909 1.7845 -2.9088

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