GENERAL INFO

Title: 000134403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 4
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: -705.487281980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9735 -2.8419 2.3704 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0532 -84.6948 -83.3421 -1.4907 -5.6488 5.5088

JOB |

Energies

Energy Value Units
SCF Done: -705.487230772 Eh
Zero-point correction 0.212042 Eh
Thermal correction to Energy 0.226939 Eh
Thermal correction to Enthalpy 0.227883 Eh
Thermal correction to Gibbs Free Energy 0.170640 Eh
Sum of electronic and zero-point Energies -705.275189 Eh
Sum of electronic and thermal Energies -705.260292 Eh
Sum of electronic and thermal Enthalpies -705.259348 Eh
Sum of electronic and thermal Free Energies -705.316591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2744 -3.3861 2.1222 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9262 -86.1524 -81.9381 1.7401 -6.7288 4.1213

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