GENERAL INFO

Title: 000000305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -328.209437298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2889 1.7941 -0.0703 3.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9673 -39.0788 -37.4729 4.9265 -0.0720 0.4485

JOB |

Energies

Energy Value Units
SCF Done: -328.209457523 Eh
Zero-point correction 0.192286 Eh
Thermal correction to Energy 0.201889 Eh
Thermal correction to Enthalpy 0.202833 Eh
Thermal correction to Gibbs Free Energy 0.157720 Eh
Sum of electronic and zero-point Energies -328.017172 Eh
Sum of electronic and thermal Energies -328.007568 Eh
Sum of electronic and thermal Enthalpies -328.006624 Eh
Sum of electronic and thermal Free Energies -328.051738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2441 -1.7462 -0.0259 3.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2876 -37.9026 -37.4251 6.0500 0.0924 0.0141

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