GENERAL INFO

Title: 000084883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54590
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: -326.644794479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6216 0.5947 3.4717 3.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5467 -43.0500 -47.1244 -0.0712 4.3808 -0.9687

JOB |

Energies

Energy Value Units
SCF Done: -326.644790844 Eh
Zero-point correction 0.153665 Eh
Thermal correction to Energy 0.162756 Eh
Thermal correction to Enthalpy 0.163700 Eh
Thermal correction to Gibbs Free Energy 0.119848 Eh
Sum of electronic and zero-point Energies -326.491126 Eh
Sum of electronic and thermal Energies -326.482035 Eh
Sum of electronic and thermal Enthalpies -326.481091 Eh
Sum of electronic and thermal Free Energies -326.524943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3667 -2.9169 2.0372 3.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1051 -45.1570 -45.6829 -3.8028 1.5734 2.9386

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