GENERAL INFO

Title: 000268118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NO
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: -287.437183414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0596 0.1123 3.0919 4.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2312 -37.0692 -36.3823 0.2543 5.9540 2.2811

JOB |

Energies

Energy Value Units
SCF Done: -287.437179869 Eh
Zero-point correction 0.128005 Eh
Thermal correction to Energy 0.134514 Eh
Thermal correction to Enthalpy 0.135459 Eh
Thermal correction to Gibbs Free Energy 0.098118 Eh
Sum of electronic and zero-point Energies -287.309175 Eh
Sum of electronic and thermal Energies -287.302665 Eh
Sum of electronic and thermal Enthalpies -287.301721 Eh
Sum of electronic and thermal Free Energies -287.339062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1492 -0.0032 3.0028 4.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1504 -37.8077 -35.2082 0.0093 -6.2740 -0.0019

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