GENERAL INFO

Title: 000026107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17167
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: -288.605793598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3902 -1.7556 0.6603 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6237 -39.8503 -34.6396 -1.1875 3.2232 3.6288

JOB |

Energies

Energy Value Units
SCF Done: -288.605791682 Eh
Zero-point correction 0.150422 Eh
Thermal correction to Energy 0.158689 Eh
Thermal correction to Enthalpy 0.159633 Eh
Thermal correction to Gibbs Free Energy 0.118563 Eh
Sum of electronic and zero-point Energies -288.455370 Eh
Sum of electronic and thermal Energies -288.447103 Eh
Sum of electronic and thermal Enthalpies -288.446159 Eh
Sum of electronic and thermal Free Energies -288.487229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3863 -1.7033 0.7872 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4981 -39.2805 -35.4502 -0.6590 3.5934 4.0062

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