GENERAL INFO

Title: 000254050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157777
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: -804.170618220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0672 5.0388 -1.1705 6.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1601 -105.8729 -116.4312 -0.9594 -1.2977 1.1217

JOB |

Energies

Energy Value Units
SCF Done: -804.170627094 Eh
Zero-point correction 0.304383 Eh
Thermal correction to Energy 0.321547 Eh
Thermal correction to Enthalpy 0.322491 Eh
Thermal correction to Gibbs Free Energy 0.259176 Eh
Sum of electronic and zero-point Energies -803.866244 Eh
Sum of electronic and thermal Energies -803.849080 Eh
Sum of electronic and thermal Enthalpies -803.848136 Eh
Sum of electronic and thermal Free Energies -803.911451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4666 5.4727 0.3643 6.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3209 -107.3533 -115.9787 0.5490 -1.2010 -2.3616

Report data Creative Commons License
This HTML file Creative Commons License