GENERAL INFO

Title: 000047474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.081352907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5256 -0.5872 0.4814 0.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6444 -71.6789 -68.8674 -1.9359 1.1998 -1.6224

JOB |

Energies

Energy Value Units
SCF Done: -518.081385516 Eh
Zero-point correction 0.206667 Eh
Thermal correction to Energy 0.218297 Eh
Thermal correction to Enthalpy 0.219241 Eh
Thermal correction to Gibbs Free Energy 0.168336 Eh
Sum of electronic and zero-point Energies -517.874719 Eh
Sum of electronic and thermal Energies -517.863088 Eh
Sum of electronic and thermal Enthalpies -517.862144 Eh
Sum of electronic and thermal Free Energies -517.913049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5520 -0.5972 0.4369 0.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6588 -71.3090 -69.0541 -2.0706 1.0174 -1.8476

Report data Creative Commons License
This HTML file Creative Commons License