GENERAL INFO

Title: 000235139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3
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: -631.608439739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4752 -0.6795 2.1260 6.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7309 -89.1932 -76.3276 1.2538 6.2181 -0.7247

JOB |

Energies

Energy Value Units
SCF Done: -631.608429158 Eh
Zero-point correction 0.232344 Eh
Thermal correction to Energy 0.246585 Eh
Thermal correction to Enthalpy 0.247529 Eh
Thermal correction to Gibbs Free Energy 0.189247 Eh
Sum of electronic and zero-point Energies -631.376085 Eh
Sum of electronic and thermal Energies -631.361844 Eh
Sum of electronic and thermal Enthalpies -631.360900 Eh
Sum of electronic and thermal Free Energies -631.419182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4768 -0.7569 2.0948 6.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9994 -89.1353 -76.4099 0.8060 6.6300 -1.2215

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