GENERAL INFO

Title: 000148188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -552.819049557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2304 -2.7747 0.0823 4.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3205 -64.3606 -73.4510 -2.2216 -0.9838 -1.0391

JOB |

Energies

Energy Value Units
SCF Done: -552.819036221 Eh
Zero-point correction 0.162450 Eh
Thermal correction to Energy 0.172484 Eh
Thermal correction to Enthalpy 0.173428 Eh
Thermal correction to Gibbs Free Energy 0.126918 Eh
Sum of electronic and zero-point Energies -552.656586 Eh
Sum of electronic and thermal Energies -552.646553 Eh
Sum of electronic and thermal Enthalpies -552.645608 Eh
Sum of electronic and thermal Free Energies -552.692118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2003 2.8081 0.1131 4.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4550 -64.1229 -73.4045 -1.7176 1.3261 0.4692

Report data Creative Commons License
This HTML file Creative Commons License