GENERAL INFO

Title: 000226079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -553.973075803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1748 -1.1826 2.9384 4.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9886 -70.6766 -72.5806 -4.6740 10.4313 3.2598

JOB |

Energies

Energy Value Units
SCF Done: -553.973087349 Eh
Zero-point correction 0.182562 Eh
Thermal correction to Energy 0.194509 Eh
Thermal correction to Enthalpy 0.195453 Eh
Thermal correction to Gibbs Free Energy 0.142491 Eh
Sum of electronic and zero-point Energies -553.790525 Eh
Sum of electronic and thermal Energies -553.778578 Eh
Sum of electronic and thermal Enthalpies -553.777634 Eh
Sum of electronic and thermal Free Energies -553.830596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1924 0.0526 3.1493 4.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6104 -68.3746 -74.6242 0.0958 11.0157 2.2279

Report data Creative Commons License
This HTML file Creative Commons License