GENERAL INFO

Title: 000103721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83520
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: -326.650751025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9078 0.2255 0.0953 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0321 -44.1346 -41.7687 4.5246 1.9894 -2.4115

JOB |

Energies

Energy Value Units
SCF Done: -326.650749913 Eh
Zero-point correction 0.158455 Eh
Thermal correction to Energy 0.166033 Eh
Thermal correction to Enthalpy 0.166977 Eh
Thermal correction to Gibbs Free Energy 0.126481 Eh
Sum of electronic and zero-point Energies -326.492295 Eh
Sum of electronic and thermal Energies -326.484717 Eh
Sum of electronic and thermal Enthalpies -326.483773 Eh
Sum of electronic and thermal Free Energies -326.524269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9019 0.2280 -0.1746 1.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3462 -44.2211 -41.5494 -4.6608 1.4235 2.1765

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