GENERAL INFO

Title: 000188140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -630.341970948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3324 3.6605 2.0731 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9715 -89.3924 -77.0688 -6.2104 -2.8674 -1.1074

JOB |

Energies

Energy Value Units
SCF Done: -630.341957798 Eh
Zero-point correction 0.210836 Eh
Thermal correction to Energy 0.223914 Eh
Thermal correction to Enthalpy 0.224859 Eh
Thermal correction to Gibbs Free Energy 0.171084 Eh
Sum of electronic and zero-point Energies -630.131121 Eh
Sum of electronic and thermal Energies -630.118043 Eh
Sum of electronic and thermal Enthalpies -630.117099 Eh
Sum of electronic and thermal Free Energies -630.170874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0178 4.1290 0.8700 4.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9307 -89.6190 -77.7544 -6.1902 -1.1117 2.1162

Report data Creative Commons License
This HTML file Creative Commons License