GENERAL INFO

Title: 000142102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76634
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: -287.363342747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2993 1.7224 0.4333 1.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9765 -38.7675 -38.8469 -1.4293 -1.7421 0.5061

JOB |

Energies

Energy Value Units
SCF Done: -287.363318432 Eh
Zero-point correction 0.130999 Eh
Thermal correction to Energy 0.136572 Eh
Thermal correction to Enthalpy 0.137516 Eh
Thermal correction to Gibbs Free Energy 0.102334 Eh
Sum of electronic and zero-point Energies -287.232319 Eh
Sum of electronic and thermal Energies -287.226746 Eh
Sum of electronic and thermal Enthalpies -287.225802 Eh
Sum of electronic and thermal Free Energies -287.260984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3560 1.7165 -0.4137 1.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8091 -38.8888 -38.9425 -1.2327 -1.6248 0.1433

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