GENERAL INFO

Title: 000013562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9941
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: -362.583509549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2723 -3.0598 -0.8816 3.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1129 -41.3660 -43.9724 7.9796 9.9259 0.4412

JOB |

Energies

Energy Value Units
SCF Done: -362.583503672 Eh
Zero-point correction 0.133300 Eh
Thermal correction to Energy 0.141793 Eh
Thermal correction to Enthalpy 0.142737 Eh
Thermal correction to Gibbs Free Energy 0.099382 Eh
Sum of electronic and zero-point Energies -362.450204 Eh
Sum of electronic and thermal Energies -362.441711 Eh
Sum of electronic and thermal Enthalpies -362.440767 Eh
Sum of electronic and thermal Free Energies -362.484121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3354 -3.1118 0.4076 3.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1833 -41.8843 -43.3692 11.6797 5.7254 0.2857

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