GENERAL INFO

Title: 000075891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47716
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: -362.569049129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5285 -1.0670 1.1724 1.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1704 -48.0398 -42.2929 -2.1173 -2.0901 -0.9970

JOB |

Energies

Energy Value Units
SCF Done: -362.569046901 Eh
Zero-point correction 0.132273 Eh
Thermal correction to Energy 0.140792 Eh
Thermal correction to Enthalpy 0.141736 Eh
Thermal correction to Gibbs Free Energy 0.098042 Eh
Sum of electronic and zero-point Energies -362.436774 Eh
Sum of electronic and thermal Energies -362.428255 Eh
Sum of electronic and thermal Enthalpies -362.427311 Eh
Sum of electronic and thermal Free Energies -362.471005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5216 -1.2349 0.9977 1.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0653 -47.7151 -42.7878 -1.5579 -2.1349 -1.8422

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