GENERAL INFO

Title: 000065066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38686
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: -287.411618149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7292 -0.8626 -0.0650 1.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7438 -40.4882 -37.4578 1.6981 0.0322 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -287.411623879 Eh
Zero-point correction 0.127156 Eh
Thermal correction to Energy 0.134833 Eh
Thermal correction to Enthalpy 0.135778 Eh
Thermal correction to Gibbs Free Energy 0.095142 Eh
Sum of electronic and zero-point Energies -287.284468 Eh
Sum of electronic and thermal Energies -287.276791 Eh
Sum of electronic and thermal Enthalpies -287.275846 Eh
Sum of electronic and thermal Free Energies -287.316482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7505 -0.8445 0.0599 1.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6140 -40.6181 -37.4574 -1.4081 0.0383 -0.0308

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