GENERAL INFO

Title: 000086191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53735
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: -516.107485116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1609 -1.2353 1.6543 3.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5787 -60.4514 -63.5451 -2.8506 1.6902 -1.6941

JOB |

Energies

Energy Value Units
SCF Done: -516.107514561 Eh
Zero-point correction 0.190107 Eh
Thermal correction to Energy 0.202291 Eh
Thermal correction to Enthalpy 0.203236 Eh
Thermal correction to Gibbs Free Energy 0.151298 Eh
Sum of electronic and zero-point Energies -515.917408 Eh
Sum of electronic and thermal Energies -515.905223 Eh
Sum of electronic and thermal Enthalpies -515.904279 Eh
Sum of electronic and thermal Free Energies -515.956217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3297 -1.0660 1.4256 3.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7147 -59.1851 -63.9832 -2.1811 1.1029 -1.3219

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