GENERAL INFO

Title: 000109094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 3
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: -592.353918089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3750 3.4052 -3.4780 4.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5676 -70.5589 -76.6863 5.9464 8.8716 1.8523

JOB |

Energies

Energy Value Units
SCF Done: -592.353937880 Eh
Zero-point correction 0.205386 Eh
Thermal correction to Energy 0.218087 Eh
Thermal correction to Enthalpy 0.219031 Eh
Thermal correction to Gibbs Free Energy 0.164522 Eh
Sum of electronic and zero-point Energies -592.148551 Eh
Sum of electronic and thermal Energies -592.135851 Eh
Sum of electronic and thermal Enthalpies -592.134907 Eh
Sum of electronic and thermal Free Energies -592.189416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1402 3.4334 -3.4673 4.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9274 -71.7061 -76.8485 5.6448 9.1368 1.6829

Report data Creative Commons License
This HTML file Creative Commons License