GENERAL INFO

Title: 000017587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -325.459174725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7785 -3.7916 -0.3821 4.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6499 -44.3820 -44.6310 1.3824 0.4745 -0.2273

JOB |

Energies

Energy Value Units
SCF Done: -325.459174919 Eh
Zero-point correction 0.132588 Eh
Thermal correction to Energy 0.141096 Eh
Thermal correction to Enthalpy 0.142040 Eh
Thermal correction to Gibbs Free Energy 0.099434 Eh
Sum of electronic and zero-point Energies -325.326587 Eh
Sum of electronic and thermal Energies -325.318079 Eh
Sum of electronic and thermal Enthalpies -325.317135 Eh
Sum of electronic and thermal Free Energies -325.359741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8136 3.7942 -0.0049 4.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9955 -44.6879 -44.5875 -1.9199 0.0065 0.0215

Report data Creative Commons License
This HTML file Creative Commons License