GENERAL INFO

Title: 000237032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144809
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: -516.204567854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7838 -0.2603 1.0573 1.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2999 -76.1848 -55.6279 0.6736 4.3501 -1.6875

JOB |

Energies

Energy Value Units
SCF Done: -516.204573630 Eh
Zero-point correction 0.191696 Eh
Thermal correction to Energy 0.203642 Eh
Thermal correction to Enthalpy 0.204586 Eh
Thermal correction to Gibbs Free Energy 0.152446 Eh
Sum of electronic and zero-point Energies -516.012878 Eh
Sum of electronic and thermal Energies -516.000932 Eh
Sum of electronic and thermal Enthalpies -515.999988 Eh
Sum of electronic and thermal Free Energies -516.052128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7523 -0.5306 -0.9760 1.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4018 -74.4357 -57.1792 -0.7564 4.6740 5.7703

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