GENERAL INFO

Title: 000076940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48400
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: -554.040682651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0539 2.2746 3.3046 4.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1602 -64.1532 -74.2214 1.1900 6.3247 -2.4411

JOB |

Energies

Energy Value Units
SCF Done: -554.040640342 Eh
Zero-point correction 0.184003 Eh
Thermal correction to Energy 0.195886 Eh
Thermal correction to Enthalpy 0.196831 Eh
Thermal correction to Gibbs Free Energy 0.145907 Eh
Sum of electronic and zero-point Energies -553.856637 Eh
Sum of electronic and thermal Energies -553.844754 Eh
Sum of electronic and thermal Enthalpies -553.843810 Eh
Sum of electronic and thermal Free Energies -553.894733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0434 -2.2596 -3.3189 4.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7081 -63.6046 -75.7754 -1.0334 -5.5750 -1.6765

Report data Creative Commons License
This HTML file Creative Commons License