GENERAL INFO

Title: 000080005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50909
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: -287.365636024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5574 -0.0003 0.5771 0.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7403 -35.3934 -39.1122 -0.0035 -1.7663 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -287.365628777 Eh
Zero-point correction 0.129434 Eh
Thermal correction to Energy 0.134924 Eh
Thermal correction to Enthalpy 0.135869 Eh
Thermal correction to Gibbs Free Energy 0.100674 Eh
Sum of electronic and zero-point Energies -287.236195 Eh
Sum of electronic and thermal Energies -287.230704 Eh
Sum of electronic and thermal Enthalpies -287.229760 Eh
Sum of electronic and thermal Free Energies -287.264955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5830 -0.0004 0.5512 0.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5875 -35.3935 -39.2373 -0.0028 -1.5307 -0.0049

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