GENERAL INFO

Title: 000084271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54979
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: -630.346406126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1546 -1.0033 -0.0793 1.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4961 -63.5574 -81.5426 9.5218 0.9302 -0.1406

JOB |

Energies

Energy Value Units
SCF Done: -630.346412713 Eh
Zero-point correction 0.209396 Eh
Thermal correction to Energy 0.223524 Eh
Thermal correction to Enthalpy 0.224468 Eh
Thermal correction to Gibbs Free Energy 0.169305 Eh
Sum of electronic and zero-point Energies -630.137017 Eh
Sum of electronic and thermal Energies -630.122889 Eh
Sum of electronic and thermal Enthalpies -630.121945 Eh
Sum of electronic and thermal Free Energies -630.177108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5198 -0.1815 0.0603 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7974 -72.0716 -81.6412 -2.7721 -0.0779 -0.1396

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