GENERAL INFO

Title: 000249652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O
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: -804.196194535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9389 -4.2062 0.2985 4.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4003 -110.6689 -116.2039 -6.4622 2.2988 -4.3954

JOB |

Energies

Energy Value Units
SCF Done: -804.196212194 Eh
Zero-point correction 0.307762 Eh
Thermal correction to Energy 0.324064 Eh
Thermal correction to Enthalpy 0.325008 Eh
Thermal correction to Gibbs Free Energy 0.261362 Eh
Sum of electronic and zero-point Energies -803.888450 Eh
Sum of electronic and thermal Energies -803.872148 Eh
Sum of electronic and thermal Enthalpies -803.871204 Eh
Sum of electronic and thermal Free Energies -803.934851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9057 -4.2273 0.1958 4.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3110 -109.8756 -117.1353 5.8757 1.5877 3.4969

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