GENERAL INFO

Title: 000078373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -402.967664845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2438 -0.4622 1.7944 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0749 -48.5437 -49.3359 -0.5070 -1.8660 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -402.967666794 Eh
Zero-point correction 0.180668 Eh
Thermal correction to Energy 0.191586 Eh
Thermal correction to Enthalpy 0.192531 Eh
Thermal correction to Gibbs Free Energy 0.144758 Eh
Sum of electronic and zero-point Energies -402.786999 Eh
Sum of electronic and thermal Energies -402.776080 Eh
Sum of electronic and thermal Enthalpies -402.775136 Eh
Sum of electronic and thermal Free Energies -402.822909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1860 0.5969 -1.7609 1.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0794 -48.4872 -49.3061 0.5302 1.8344 0.1502

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