GENERAL INFO

Title: 000295026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185817
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: -879.332982749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3008 -5.9601 0.4357 6.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1942 -104.8765 -125.1518 -4.9018 1.3901 -1.7900

JOB |

Energies

Energy Value Units
SCF Done: -879.333011558 Eh
Zero-point correction 0.307970 Eh
Thermal correction to Energy 0.327180 Eh
Thermal correction to Enthalpy 0.328125 Eh
Thermal correction to Gibbs Free Energy 0.259593 Eh
Sum of electronic and zero-point Energies -879.025042 Eh
Sum of electronic and thermal Energies -879.005831 Eh
Sum of electronic and thermal Enthalpies -879.004887 Eh
Sum of electronic and thermal Free Energies -879.073419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4267 5.9473 -0.0127 6.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7187 -105.6965 -125.3378 5.1967 -0.1540 0.0154

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