GENERAL INFO

Title: 000011532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7138
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: -516.176547040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7825 1.6481 -1.1056 2.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5643 -62.9250 -60.5908 4.7316 -6.1977 0.6021

JOB |

Energies

Energy Value Units
SCF Done: -516.176547717 Eh
Zero-point correction 0.191358 Eh
Thermal correction to Energy 0.204204 Eh
Thermal correction to Enthalpy 0.205148 Eh
Thermal correction to Gibbs Free Energy 0.150743 Eh
Sum of electronic and zero-point Energies -515.985189 Eh
Sum of electronic and thermal Energies -515.972344 Eh
Sum of electronic and thermal Enthalpies -515.971400 Eh
Sum of electronic and thermal Free Energies -516.025805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7266 -1.7143 1.0939 2.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4163 -63.5334 -60.5893 -4.8318 6.2119 0.8965

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