GENERAL INFO

Title: 000031374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -287.432625022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6835 -3.4321 -0.0001 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1804 -38.5538 -37.3790 -4.5843 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -287.432614207 Eh
Zero-point correction 0.127384 Eh
Thermal correction to Energy 0.135173 Eh
Thermal correction to Enthalpy 0.136117 Eh
Thermal correction to Gibbs Free Energy 0.095686 Eh
Sum of electronic and zero-point Energies -287.305231 Eh
Sum of electronic and thermal Energies -287.297441 Eh
Sum of electronic and thermal Enthalpies -287.296497 Eh
Sum of electronic and thermal Free Energies -287.336928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2964 3.7025 0.0001 4.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5128 -39.9625 -37.3790 4.5953 0.0000 -0.0001

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