GENERAL INFO

Title: 000050408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32876
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: -516.223930862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3908 3.9849 0.0219 4.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5050 -63.0398 -60.8961 10.7469 -0.0267 -0.0151

JOB |

Energies

Energy Value Units
SCF Done: -516.223931621 Eh
Zero-point correction 0.192738 Eh
Thermal correction to Energy 0.205252 Eh
Thermal correction to Enthalpy 0.206196 Eh
Thermal correction to Gibbs Free Energy 0.152201 Eh
Sum of electronic and zero-point Energies -516.031194 Eh
Sum of electronic and thermal Energies -516.018680 Eh
Sum of electronic and thermal Enthalpies -516.017735 Eh
Sum of electronic and thermal Free Energies -516.071731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3790 -3.9861 0.0098 4.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5054 -63.3484 -60.8960 11.0454 0.0564 0.0087

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