GENERAL INFO

Title: 000178824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -670.609635201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0559 3.1876 -0.3726 3.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6156 -102.6046 -83.0849 -9.1914 2.0534 5.5249

JOB |

Energies

Energy Value Units
SCF Done: -670.609667184 Eh
Zero-point correction 0.247778 Eh
Thermal correction to Energy 0.261853 Eh
Thermal correction to Enthalpy 0.262797 Eh
Thermal correction to Gibbs Free Energy 0.204459 Eh
Sum of electronic and zero-point Energies -670.361889 Eh
Sum of electronic and thermal Energies -670.347814 Eh
Sum of electronic and thermal Enthalpies -670.346870 Eh
Sum of electronic and thermal Free Energies -670.405208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3121 -3.1027 -0.2593 3.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8491 -105.6820 -81.7281 8.8607 0.7086 0.0578

Report data Creative Commons License
This HTML file Creative Commons License