GENERAL INFO

Title: 000000119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 2
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: -362.577713500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5685 0.4703 0.0685 0.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7848 -47.1224 -39.9173 -6.1698 0.2893 -0.0368

JOB |

Energies

Energy Value Units
SCF Done: -362.577712057 Eh
Zero-point correction 0.132581 Eh
Thermal correction to Energy 0.141223 Eh
Thermal correction to Enthalpy 0.142167 Eh
Thermal correction to Gibbs Free Energy 0.097951 Eh
Sum of electronic and zero-point Energies -362.445131 Eh
Sum of electronic and thermal Energies -362.436489 Eh
Sum of electronic and thermal Enthalpies -362.435545 Eh
Sum of electronic and thermal Free Energies -362.479761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5805 -0.4550 -0.0714 0.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4380 -47.4439 -39.9187 6.1108 -0.2670 -0.0571

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