GENERAL INFO

Title: 000142661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76206
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: -326.607466285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2427 2.9444 -0.0523 4.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2700 -43.4480 -42.8462 6.8317 -1.5962 -1.2241

JOB |

Energies

Energy Value Units
SCF Done: -326.607449085 Eh
Zero-point correction 0.155350 Eh
Thermal correction to Energy 0.164137 Eh
Thermal correction to Enthalpy 0.165081 Eh
Thermal correction to Gibbs Free Energy 0.121366 Eh
Sum of electronic and zero-point Energies -326.452099 Eh
Sum of electronic and thermal Energies -326.443312 Eh
Sum of electronic and thermal Enthalpies -326.442368 Eh
Sum of electronic and thermal Free Energies -326.486083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0873 3.0712 0.4778 4.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9669 -44.0510 -43.1569 7.5612 -0.2930 -1.6492

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