GENERAL INFO

Title: 000283051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3
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: -592.252394559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4538 -1.3921 -1.9070 2.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7917 -73.7394 -67.5400 10.3882 -1.4117 -3.0882

JOB |

Energies

Energy Value Units
SCF Done: -592.252400840 Eh
Zero-point correction 0.204789 Eh
Thermal correction to Energy 0.216760 Eh
Thermal correction to Enthalpy 0.217705 Eh
Thermal correction to Gibbs Free Energy 0.166070 Eh
Sum of electronic and zero-point Energies -592.047611 Eh
Sum of electronic and thermal Energies -592.035640 Eh
Sum of electronic and thermal Enthalpies -592.034696 Eh
Sum of electronic and thermal Free Energies -592.086331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4720 1.3288 -1.9378 2.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7772 -74.4486 -67.5934 11.4285 1.8316 2.8422

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