GENERAL INFO

Title: 000293411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.128873639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2580 0.3651 -1.7516 3.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9959 -66.8811 -68.4293 4.3829 -2.3885 0.4334

JOB |

Energies

Energy Value Units
SCF Done: -517.128875445 Eh
Zero-point correction 0.197865 Eh
Thermal correction to Energy 0.210449 Eh
Thermal correction to Enthalpy 0.211393 Eh
Thermal correction to Gibbs Free Energy 0.157879 Eh
Sum of electronic and zero-point Energies -516.931010 Eh
Sum of electronic and thermal Energies -516.918427 Eh
Sum of electronic and thermal Enthalpies -516.917483 Eh
Sum of electronic and thermal Free Energies -516.970996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2279 1.4026 -1.1955 3.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4392 -67.9400 -67.3477 4.4089 1.0333 0.7772

Report data Creative Commons License
This HTML file Creative Commons License