GENERAL INFO

Title: 000095102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61243
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: -288.610842799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6150 -1.2476 1.3076 1.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6840 -36.0895 -36.8803 -2.3351 -2.4697 2.4853

JOB |

Energies

Energy Value Units
SCF Done: -288.610824437 Eh
Zero-point correction 0.149026 Eh
Thermal correction to Energy 0.157496 Eh
Thermal correction to Enthalpy 0.158440 Eh
Thermal correction to Gibbs Free Energy 0.117497 Eh
Sum of electronic and zero-point Energies -288.461799 Eh
Sum of electronic and thermal Energies -288.453329 Eh
Sum of electronic and thermal Enthalpies -288.452385 Eh
Sum of electronic and thermal Free Energies -288.493327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6906 -1.1037 1.3958 1.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3637 -35.6164 -37.7844 -2.7580 -2.6638 2.2341

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