GENERAL INFO

Title: 000011807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -288.606730125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8563 -0.6219 -0.4186 2.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4167 -35.6088 -41.0504 -4.6562 1.1166 2.8104

JOB |

Energies

Energy Value Units
SCF Done: -288.606768793 Eh
Zero-point correction 0.149705 Eh
Thermal correction to Energy 0.157885 Eh
Thermal correction to Enthalpy 0.158829 Eh
Thermal correction to Gibbs Free Energy 0.118596 Eh
Sum of electronic and zero-point Energies -288.457064 Eh
Sum of electronic and thermal Energies -288.448884 Eh
Sum of electronic and thermal Enthalpies -288.447940 Eh
Sum of electronic and thermal Free Energies -288.488173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8104 0.7695 0.3729 2.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9464 -35.5873 -41.5887 4.8236 -1.4737 2.1223

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