GENERAL INFO

Title: 000167698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 1
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: -326.614978569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9665 0.7835 0.9906 2.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7174 -44.8980 -40.5649 3.9658 -0.0244 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -326.614961776 Eh
Zero-point correction 0.154474 Eh
Thermal correction to Energy 0.163091 Eh
Thermal correction to Enthalpy 0.164035 Eh
Thermal correction to Gibbs Free Energy 0.121683 Eh
Sum of electronic and zero-point Energies -326.460488 Eh
Sum of electronic and thermal Energies -326.451871 Eh
Sum of electronic and thermal Enthalpies -326.450926 Eh
Sum of electronic and thermal Free Energies -326.493279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9059 0.9139 -0.9971 2.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4517 -44.7578 -40.8218 -3.7706 0.0589 -0.2868

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