GENERAL INFO

Title: 000021711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -669.423727239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 1.5902 1.8819 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6548 -73.9387 -96.6715 -9.6097 3.6546 2.3463

JOB |

Energies

Energy Value Units
SCF Done: -669.423738587 Eh
Zero-point correction 0.224213 Eh
Thermal correction to Energy 0.237371 Eh
Thermal correction to Enthalpy 0.238316 Eh
Thermal correction to Gibbs Free Energy 0.183144 Eh
Sum of electronic and zero-point Energies -669.199525 Eh
Sum of electronic and thermal Energies -669.186367 Eh
Sum of electronic and thermal Enthalpies -669.185423 Eh
Sum of electronic and thermal Free Energies -669.240594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7566 1.3200 -2.0549 2.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6120 -75.6722 -95.7969 10.1501 2.0900 -4.9892

Report data Creative Commons License
This HTML file Creative Commons License