GENERAL INFO

Title: 000253916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2
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: -917.365939704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7373 2.4215 -5.0396 8.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9109 -126.6848 -132.4719 6.9430 -25.0875 4.1037

JOB |

Energies

Energy Value Units
SCF Done: -917.365943096 Eh
Zero-point correction 0.313596 Eh
Thermal correction to Energy 0.332844 Eh
Thermal correction to Enthalpy 0.333789 Eh
Thermal correction to Gibbs Free Energy 0.262722 Eh
Sum of electronic and zero-point Energies -917.052347 Eh
Sum of electronic and thermal Energies -917.033099 Eh
Sum of electronic and thermal Enthalpies -917.032155 Eh
Sum of electronic and thermal Free Energies -917.103221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5355 4.5955 0.5976 8.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9787 -123.7097 -124.2495 24.3778 -4.1356 -0.4410

Report data Creative Commons License
This HTML file Creative Commons License