GENERAL INFO

Title: 000280361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176655
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: -804.186669023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1702 -0.6534 3.9595 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5660 -108.5669 -108.7257 7.6359 6.5934 -7.8593

JOB |

Energies

Energy Value Units
SCF Done: -804.186650745 Eh
Zero-point correction 0.305227 Eh
Thermal correction to Energy 0.322891 Eh
Thermal correction to Enthalpy 0.323835 Eh
Thermal correction to Gibbs Free Energy 0.254817 Eh
Sum of electronic and zero-point Energies -803.881423 Eh
Sum of electronic and thermal Energies -803.863760 Eh
Sum of electronic and thermal Enthalpies -803.862816 Eh
Sum of electronic and thermal Free Energies -803.931833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1661 -1.0588 -3.8722 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4280 -107.1527 -110.4648 -6.7978 7.3609 7.5463

Report data Creative Commons License
This HTML file Creative Commons License