GENERAL INFO

Title: 000043026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -554.068868798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9156 -0.4413 -1.0570 3.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7198 -69.3716 -70.8591 4.4345 2.7442 0.3651

JOB |

Energies

Energy Value Units
SCF Done: -554.068873068 Eh
Zero-point correction 0.183861 Eh
Thermal correction to Energy 0.195787 Eh
Thermal correction to Enthalpy 0.196731 Eh
Thermal correction to Gibbs Free Energy 0.145345 Eh
Sum of electronic and zero-point Energies -553.885012 Eh
Sum of electronic and thermal Energies -553.873086 Eh
Sum of electronic and thermal Enthalpies -553.872142 Eh
Sum of electronic and thermal Free Energies -553.923529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9579 1.0032 -0.2383 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3407 -69.4972 -70.4093 5.2590 1.2323 0.6165

Report data Creative Commons License
This HTML file Creative Commons License