GENERAL INFO

Title: 000180917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -707.478977648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2964 -1.5350 -1.3448 3.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6055 -81.5816 -95.5689 -4.9098 -2.3477 -6.2066

JOB |

Energies

Energy Value Units
SCF Done: -707.478957352 Eh
Zero-point correction 0.228878 Eh
Thermal correction to Energy 0.243716 Eh
Thermal correction to Enthalpy 0.244660 Eh
Thermal correction to Gibbs Free Energy 0.185268 Eh
Sum of electronic and zero-point Energies -707.250079 Eh
Sum of electronic and thermal Energies -707.235242 Eh
Sum of electronic and thermal Enthalpies -707.234297 Eh
Sum of electronic and thermal Free Energies -707.293689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6135 0.8558 1.3700 3.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6538 -83.7499 -96.0430 6.1771 0.6251 -6.0197

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