GENERAL INFO

Title: 000156482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95552
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: -516.102038287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8546 -0.6163 -0.5678 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4610 -60.0320 -63.1504 -0.1951 1.0360 -2.1901

JOB |

Energies

Energy Value Units
SCF Done: -516.101970124 Eh
Zero-point correction 0.190931 Eh
Thermal correction to Energy 0.203015 Eh
Thermal correction to Enthalpy 0.203959 Eh
Thermal correction to Gibbs Free Energy 0.151173 Eh
Sum of electronic and zero-point Energies -515.911039 Eh
Sum of electronic and thermal Energies -515.898955 Eh
Sum of electronic and thermal Enthalpies -515.898011 Eh
Sum of electronic and thermal Free Energies -515.950797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8544 -0.6494 0.5311 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0376 -59.7736 -63.3618 -0.0318 0.8432 1.9949

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