GENERAL INFO

Title: 000253298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158287
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: -326.653607844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0214 -2.0772 -1.5391 2.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7696 -45.4843 -43.8451 -1.4552 3.1901 -0.5259

JOB |

Energies

Energy Value Units
SCF Done: -326.653680964 Eh
Zero-point correction 0.158580 Eh
Thermal correction to Energy 0.166390 Eh
Thermal correction to Enthalpy 0.167334 Eh
Thermal correction to Gibbs Free Energy 0.126297 Eh
Sum of electronic and zero-point Energies -326.495101 Eh
Sum of electronic and thermal Energies -326.487291 Eh
Sum of electronic and thermal Enthalpies -326.486347 Eh
Sum of electronic and thermal Free Energies -326.527384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2558 2.2448 -1.2571 2.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4329 -45.5292 -44.2465 -1.6308 -2.7471 0.4041

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