GENERAL INFO

Title: 000277943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO3
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: -516.140154101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9550 1.5792 2.8552 3.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7925 -65.3846 -62.4853 -11.7331 -0.7726 3.8579

JOB |

Energies

Energy Value Units
SCF Done: -516.140131850 Eh
Zero-point correction 0.191033 Eh
Thermal correction to Energy 0.203251 Eh
Thermal correction to Enthalpy 0.204195 Eh
Thermal correction to Gibbs Free Energy 0.151225 Eh
Sum of electronic and zero-point Energies -515.949099 Eh
Sum of electronic and thermal Energies -515.936881 Eh
Sum of electronic and thermal Enthalpies -515.935936 Eh
Sum of electronic and thermal Free Energies -515.988907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 1.8038 -2.6950 3.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7295 -65.2622 -62.9342 11.8476 -0.1976 -4.3065

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