GENERAL INFO

Title: 000008083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -287.394802182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0809 0.0004 0.1857 2.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6390 -32.1103 -38.9731 0.0013 -2.9688 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -287.394803061 Eh
Zero-point correction 0.131629 Eh
Thermal correction to Energy 0.137179 Eh
Thermal correction to Enthalpy 0.138124 Eh
Thermal correction to Gibbs Free Energy 0.102996 Eh
Sum of electronic and zero-point Energies -287.263174 Eh
Sum of electronic and thermal Energies -287.257624 Eh
Sum of electronic and thermal Enthalpies -287.256680 Eh
Sum of electronic and thermal Free Energies -287.291807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0874 0.0875 2.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1104 -38.4005 -39.2543 0.0001 0.0000 2.9070

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