GENERAL INFO

Title: 000012176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6586
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: -362.569571816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4316 1.3483 -1.0865 2.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6484 -44.8422 -42.9966 4.2681 -4.0604 -1.1865

JOB |

Energies

Energy Value Units
SCF Done: -362.569584128 Eh
Zero-point correction 0.131804 Eh
Thermal correction to Energy 0.140786 Eh
Thermal correction to Enthalpy 0.141730 Eh
Thermal correction to Gibbs Free Energy 0.097674 Eh
Sum of electronic and zero-point Energies -362.437780 Eh
Sum of electronic and thermal Energies -362.428798 Eh
Sum of electronic and thermal Enthalpies -362.427854 Eh
Sum of electronic and thermal Free Energies -362.471910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3725 -1.2907 1.2242 2.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3034 -45.3995 -43.1238 -3.7519 4.3459 -0.6712

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