GENERAL INFO

Title: 000221387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO
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: -326.686059026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0638 2.8248 -1.0478 4.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5913 -43.3143 -41.6322 5.2268 -3.5789 -1.5750

JOB |

Energies

Energy Value Units
SCF Done: -326.686060973 Eh
Zero-point correction 0.156330 Eh
Thermal correction to Energy 0.164990 Eh
Thermal correction to Enthalpy 0.165934 Eh
Thermal correction to Gibbs Free Energy 0.122831 Eh
Sum of electronic and zero-point Energies -326.529731 Eh
Sum of electronic and thermal Energies -326.521071 Eh
Sum of electronic and thermal Enthalpies -326.520127 Eh
Sum of electronic and thermal Free Energies -326.563230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1046 -2.7988 -0.9960 4.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2922 -42.9278 -41.9167 5.4285 3.7290 1.5216

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