GENERAL INFO

Title: 000064814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -632.569504759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5824 3.5870 -2.3642 4.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6931 -83.5158 -85.5177 -12.1421 9.2253 9.4128

JOB |

Energies

Energy Value Units
SCF Done: -632.569531970 Eh
Zero-point correction 0.240263 Eh
Thermal correction to Energy 0.254299 Eh
Thermal correction to Enthalpy 0.255243 Eh
Thermal correction to Gibbs Free Energy 0.199265 Eh
Sum of electronic and zero-point Energies -632.329269 Eh
Sum of electronic and thermal Energies -632.315233 Eh
Sum of electronic and thermal Enthalpies -632.314289 Eh
Sum of electronic and thermal Free Energies -632.370267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2931 3.8815 1.4327 4.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8951 -84.5537 -78.2697 14.5660 5.8765 -4.3875

Report data Creative Commons License
This HTML file Creative Commons License