GENERAL INFO

Title: 000286827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185286
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: -326.627628494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8602 -0.4214 0.0185 0.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0672 -43.4669 -44.4297 2.1427 -0.1074 -0.0514

JOB |

Energies

Energy Value Units
SCF Done: -326.627643724 Eh
Zero-point correction 0.153886 Eh
Thermal correction to Energy 0.163024 Eh
Thermal correction to Enthalpy 0.163968 Eh
Thermal correction to Gibbs Free Energy 0.120581 Eh
Sum of electronic and zero-point Energies -326.473758 Eh
Sum of electronic and thermal Energies -326.464620 Eh
Sum of electronic and thermal Enthalpies -326.463676 Eh
Sum of electronic and thermal Free Energies -326.507063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8574 0.4216 -0.0679 0.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1412 -43.4967 -44.4110 2.0918 -0.3215 -0.1415

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