GENERAL INFO

Title: 000097773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62461
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: -592.357815575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1529 -3.1851 0.1396 3.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9155 -76.5575 -75.0584 -1.7566 -0.3217 -5.5399

JOB |

Energies

Energy Value Units
SCF Done: -592.357805608 Eh
Zero-point correction 0.206595 Eh
Thermal correction to Energy 0.219084 Eh
Thermal correction to Enthalpy 0.220028 Eh
Thermal correction to Gibbs Free Energy 0.165289 Eh
Sum of electronic and zero-point Energies -592.151210 Eh
Sum of electronic and thermal Energies -592.138722 Eh
Sum of electronic and thermal Enthalpies -592.137778 Eh
Sum of electronic and thermal Free Energies -592.192516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4009 -2.9259 0.9839 3.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4988 -80.3357 -72.4299 0.3032 0.0591 -3.8782

Report data Creative Commons License
This HTML file Creative Commons License