GENERAL INFO

Title: 000046651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30950
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: -516.153308785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6566 -1.7370 -0.0023 1.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1243 -69.2619 -57.4860 5.2601 -0.0219 -0.0944

JOB |

Energies

Energy Value Units
SCF Done: -516.153308916 Eh
Zero-point correction 0.190663 Eh
Thermal correction to Energy 0.202858 Eh
Thermal correction to Enthalpy 0.203802 Eh
Thermal correction to Gibbs Free Energy 0.150557 Eh
Sum of electronic and zero-point Energies -515.962646 Eh
Sum of electronic and thermal Energies -515.950451 Eh
Sum of electronic and thermal Enthalpies -515.949506 Eh
Sum of electronic and thermal Free Energies -516.002752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6539 -1.7380 0.0008 1.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1396 -69.3256 -57.4857 -5.2705 -0.0442 0.0817

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