GENERAL INFO

Title: 000000138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -401.828468205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7850 -0.6714 0.9925 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7475 -55.2655 -47.8948 -6.1318 -4.2964 -1.7165

JOB |

Energies

Energy Value Units
SCF Done: -401.828472698 Eh
Zero-point correction 0.160592 Eh
Thermal correction to Energy 0.170561 Eh
Thermal correction to Enthalpy 0.171505 Eh
Thermal correction to Gibbs Free Energy 0.124104 Eh
Sum of electronic and zero-point Energies -401.667881 Eh
Sum of electronic and thermal Energies -401.657912 Eh
Sum of electronic and thermal Enthalpies -401.656967 Eh
Sum of electronic and thermal Free Energies -401.704369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7941 -0.7245 0.9469 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5933 -55.2071 -48.2405 -5.8042 -4.3607 -2.1805

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