GENERAL INFO

Title: 000099881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -556.230380751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3662 3.8646 -0.4429 4.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4231 -78.4737 -77.4165 14.6739 -6.5863 3.3248

JOB |

Energies

Energy Value Units
SCF Done: -556.230372048 Eh
Zero-point correction 0.216451 Eh
Thermal correction to Energy 0.227744 Eh
Thermal correction to Enthalpy 0.228688 Eh
Thermal correction to Gibbs Free Energy 0.177711 Eh
Sum of electronic and zero-point Energies -556.013921 Eh
Sum of electronic and thermal Energies -556.002628 Eh
Sum of electronic and thermal Enthalpies -556.001684 Eh
Sum of electronic and thermal Free Energies -556.052661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2449 -3.9527 0.2592 4.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2608 -79.7814 -77.0737 -14.8231 5.6990 3.2897

Report data Creative Commons License
This HTML file Creative Commons License