GENERAL INFO

Title: 000022816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16446
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: -328.204753575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2541 -1.6430 0.0797 2.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3585 -37.3066 -37.4036 -1.3045 0.0070 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -328.204748485 Eh
Zero-point correction 0.191514 Eh
Thermal correction to Energy 0.201277 Eh
Thermal correction to Enthalpy 0.202222 Eh
Thermal correction to Gibbs Free Energy 0.157127 Eh
Sum of electronic and zero-point Energies -328.013235 Eh
Sum of electronic and thermal Energies -328.003471 Eh
Sum of electronic and thermal Enthalpies -328.002527 Eh
Sum of electronic and thermal Free Energies -328.047621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2063 1.4394 -0.0039 2.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4923 -37.3499 -37.4029 -1.6655 0.0035 0.0006

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