GENERAL INFO

Title: 000014470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9304
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: -287.443504380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9440 3.4803 1.6841 3.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9150 -38.4323 -38.6406 -0.4687 -1.1223 -1.4976

JOB |

Energies

Energy Value Units
SCF Done: -287.443470790 Eh
Zero-point correction 0.128474 Eh
Thermal correction to Energy 0.136142 Eh
Thermal correction to Enthalpy 0.137086 Eh
Thermal correction to Gibbs Free Energy 0.096378 Eh
Sum of electronic and zero-point Energies -287.314997 Eh
Sum of electronic and thermal Energies -287.307329 Eh
Sum of electronic and thermal Enthalpies -287.306385 Eh
Sum of electronic and thermal Free Energies -287.347092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9064 -3.8711 0.1820 3.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9211 -39.6577 -37.5156 -0.8727 0.8828 0.5742

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