GENERAL INFO

Title: 000259491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O
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: -881.465174536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5371 -1.9954 2.4949 3.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3510 -121.4378 -126.0423 -14.5734 7.7139 7.0102

JOB |

Energies

Energy Value Units
SCF Done: -881.465161631 Eh
Zero-point correction 0.339858 Eh
Thermal correction to Energy 0.358192 Eh
Thermal correction to Enthalpy 0.359136 Eh
Thermal correction to Gibbs Free Energy 0.292249 Eh
Sum of electronic and zero-point Energies -881.125304 Eh
Sum of electronic and thermal Energies -881.106970 Eh
Sum of electronic and thermal Enthalpies -881.106026 Eh
Sum of electronic and thermal Free Energies -881.172913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5669 -2.2766 2.2340 3.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9810 -123.9593 -124.0411 -15.6152 6.1785 6.8946

Report data Creative Commons License
This HTML file Creative Commons License