GENERAL INFO

Title: 000185356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111140
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: -630.365206871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0753 3.5895 -2.5722 4.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0036 -77.9542 -79.9200 13.3913 3.0861 0.4700

JOB |

Energies

Energy Value Units
SCF Done: -630.365226441 Eh
Zero-point correction 0.208016 Eh
Thermal correction to Energy 0.220928 Eh
Thermal correction to Enthalpy 0.221872 Eh
Thermal correction to Gibbs Free Energy 0.169234 Eh
Sum of electronic and zero-point Energies -630.157211 Eh
Sum of electronic and thermal Energies -630.144299 Eh
Sum of electronic and thermal Enthalpies -630.143355 Eh
Sum of electronic and thermal Free Energies -630.195992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5184 -3.7290 1.8873 4.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2412 -77.9018 -78.1044 -13.5174 -4.4037 2.3475

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