GENERAL INFO

Title: 000050005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33103
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: -516.228515684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5382 3.8064 1.3217 4.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8681 -63.2284 -61.0781 9.5924 1.8651 -0.4235

JOB |

Energies

Energy Value Units
SCF Done: -516.228519896 Eh
Zero-point correction 0.192132 Eh
Thermal correction to Energy 0.204712 Eh
Thermal correction to Enthalpy 0.205656 Eh
Thermal correction to Gibbs Free Energy 0.151336 Eh
Sum of electronic and zero-point Energies -516.036388 Eh
Sum of electronic and thermal Energies -516.023808 Eh
Sum of electronic and thermal Enthalpies -516.022864 Eh
Sum of electronic and thermal Free Energies -516.077184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5704 3.7917 -1.3501 4.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1934 -63.1398 -61.1599 -10.1114 1.6240 0.6849

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