GENERAL INFO

Title: 000142437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -630.156847330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9323 -5.4688 -0.6315 6.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5683 -87.4523 -85.2257 4.1016 3.3569 -0.9697

JOB |

Energies

Energy Value Units
SCF Done: -630.156919885 Eh
Zero-point correction 0.197217 Eh
Thermal correction to Energy 0.209296 Eh
Thermal correction to Enthalpy 0.210240 Eh
Thermal correction to Gibbs Free Energy 0.159385 Eh
Sum of electronic and zero-point Energies -629.959703 Eh
Sum of electronic and thermal Energies -629.947624 Eh
Sum of electronic and thermal Enthalpies -629.946680 Eh
Sum of electronic and thermal Free Energies -629.997535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8604 -5.5420 -0.0102 6.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6924 -89.0792 -85.2460 -4.9243 0.0229 -0.0324

Report data Creative Commons License
This HTML file Creative Commons License