GENERAL INFO

Title: 000133830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -592.079166925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 0.7103 0.7237 1.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8111 -72.5658 -76.2982 -1.1039 -0.0291 1.0097

JOB |

Energies

Energy Value Units
SCF Done: -592.079144024 Eh
Zero-point correction 0.189659 Eh
Thermal correction to Energy 0.201606 Eh
Thermal correction to Enthalpy 0.202550 Eh
Thermal correction to Gibbs Free Energy 0.151149 Eh
Sum of electronic and zero-point Energies -591.889485 Eh
Sum of electronic and thermal Energies -591.877538 Eh
Sum of electronic and thermal Enthalpies -591.876594 Eh
Sum of electronic and thermal Free Energies -591.927995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2558 -0.4167 -0.9759 1.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0567 -76.3477 -72.3679 0.8775 -0.8425 -0.7307

Report data Creative Commons License
This HTML file Creative Commons License