GENERAL INFO

Title: 000225414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134642
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: -804.117877766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7604 0.5572 -1.3837 10.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9049 -112.5053 -111.6096 13.1823 -12.0667 -0.1960

JOB |

Energies

Energy Value Units
SCF Done: -804.117876910 Eh
Zero-point correction 0.300416 Eh
Thermal correction to Energy 0.319246 Eh
Thermal correction to Enthalpy 0.320190 Eh
Thermal correction to Gibbs Free Energy 0.253024 Eh
Sum of electronic and zero-point Energies -803.817460 Eh
Sum of electronic and thermal Energies -803.798631 Eh
Sum of electronic and thermal Enthalpies -803.797686 Eh
Sum of electronic and thermal Free Energies -803.864853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8435 0.4345 0.4862 10.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9802 -109.6238 -111.6917 -16.3875 -3.3373 1.4788

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