GENERAL INFO

Title: 000200075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 2
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: -803.173263155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9813 -4.3992 0.5403 4.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1215 -104.4252 -102.8691 -3.6249 9.9765 6.9067

JOB |

Energies

Energy Value Units
SCF Done: -803.173056723 Eh
Zero-point correction 0.298514 Eh
Thermal correction to Energy 0.313794 Eh
Thermal correction to Enthalpy 0.314738 Eh
Thermal correction to Gibbs Free Energy 0.255961 Eh
Sum of electronic and zero-point Energies -802.874543 Eh
Sum of electronic and thermal Energies -802.859263 Eh
Sum of electronic and thermal Enthalpies -802.858319 Eh
Sum of electronic and thermal Free Energies -802.917095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7918 4.3339 -1.0958 4.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0598 -104.2436 -105.3755 2.3244 -10.1514 7.4319

Report data Creative Commons License
This HTML file Creative Commons License