GENERAL INFO

Title: 000295288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185577
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: -804.193619001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7039 -3.3777 -1.6591 4.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8435 -109.3746 -114.0212 6.9390 -5.7929 1.7362

JOB |

Energies

Energy Value Units
SCF Done: -804.193591776 Eh
Zero-point correction 0.304837 Eh
Thermal correction to Energy 0.322591 Eh
Thermal correction to Enthalpy 0.323535 Eh
Thermal correction to Gibbs Free Energy 0.255570 Eh
Sum of electronic and zero-point Energies -803.888754 Eh
Sum of electronic and thermal Energies -803.871001 Eh
Sum of electronic and thermal Enthalpies -803.870057 Eh
Sum of electronic and thermal Free Energies -803.938022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7366 3.4332 -1.4819 4.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8938 -108.9911 -114.3831 6.6019 5.9697 -1.3113

Report data Creative Commons License
This HTML file Creative Commons License