GENERAL INFO

Title: 000148621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -592.278181325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8306 1.3481 -1.1460 2.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8702 -55.9856 -72.5133 -3.2256 0.5632 4.2194

JOB |

Energies

Energy Value Units
SCF Done: -592.278188774 Eh
Zero-point correction 0.203082 Eh
Thermal correction to Energy 0.216910 Eh
Thermal correction to Enthalpy 0.217854 Eh
Thermal correction to Gibbs Free Energy 0.162578 Eh
Sum of electronic and zero-point Energies -592.075107 Eh
Sum of electronic and thermal Energies -592.061279 Eh
Sum of electronic and thermal Enthalpies -592.060335 Eh
Sum of electronic and thermal Free Energies -592.115611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9038 -1.3299 1.0438 2.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4648 -56.4127 -72.2814 3.6367 -0.4445 4.8076

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