GENERAL INFO

Title: 000171083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -516.177088719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2970 -0.5939 1.6465 2.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5430 -56.5666 -53.7558 3.3818 -5.2382 1.4437

JOB |

Energies

Energy Value Units
SCF Done: -516.177057887 Eh
Zero-point correction 0.189653 Eh
Thermal correction to Energy 0.202674 Eh
Thermal correction to Enthalpy 0.203618 Eh
Thermal correction to Gibbs Free Energy 0.150277 Eh
Sum of electronic and zero-point Energies -515.987405 Eh
Sum of electronic and thermal Energies -515.974384 Eh
Sum of electronic and thermal Enthalpies -515.973440 Eh
Sum of electronic and thermal Free Energies -516.026780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2872 -1.1197 -1.3548 2.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6966 -57.3602 -53.0546 -5.6073 -2.6295 -0.0941

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