GENERAL INFO

Title: 000168886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102988
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: -516.163024204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7462 6.6673 0.6994 10.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4465 -55.7251 -59.5123 5.7836 2.2309 0.3888

JOB |

Energies

Energy Value Units
SCF Done: -516.163093498 Eh
Zero-point correction 0.192783 Eh
Thermal correction to Energy 0.204490 Eh
Thermal correction to Enthalpy 0.205434 Eh
Thermal correction to Gibbs Free Energy 0.155387 Eh
Sum of electronic and zero-point Energies -515.970311 Eh
Sum of electronic and thermal Energies -515.958604 Eh
Sum of electronic and thermal Enthalpies -515.957660 Eh
Sum of electronic and thermal Free Energies -516.007706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3605 7.1004 0.5872 10.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0909 -56.8152 -59.6185 -9.1072 1.8173 0.7464

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