GENERAL INFO

Title: 000179524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -593.487038370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6213 3.0495 0.3492 4.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5439 -72.0434 -72.9108 -0.0071 -1.6454 3.0524

JOB |

Energies

Energy Value Units
SCF Done: -593.487043517 Eh
Zero-point correction 0.229517 Eh
Thermal correction to Energy 0.241453 Eh
Thermal correction to Enthalpy 0.242397 Eh
Thermal correction to Gibbs Free Energy 0.191867 Eh
Sum of electronic and zero-point Energies -593.257527 Eh
Sum of electronic and thermal Energies -593.245591 Eh
Sum of electronic and thermal Enthalpies -593.244647 Eh
Sum of electronic and thermal Free Energies -593.295176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4151 3.2127 -0.7458 4.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4900 -72.6694 -72.4065 -0.3086 -1.5574 -3.0934

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