GENERAL INFO

Title: 000169986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2
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: -401.826049610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3954 4.8036 1.7109 5.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2444 -50.6140 -51.6509 2.3834 -6.1089 -0.9058

JOB |

Energies

Energy Value Units
SCF Done: -401.826022768 Eh
Zero-point correction 0.160606 Eh
Thermal correction to Energy 0.170790 Eh
Thermal correction to Enthalpy 0.171734 Eh
Thermal correction to Gibbs Free Energy 0.123922 Eh
Sum of electronic and zero-point Energies -401.665417 Eh
Sum of electronic and thermal Energies -401.655233 Eh
Sum of electronic and thermal Enthalpies -401.654289 Eh
Sum of electronic and thermal Free Energies -401.702101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3339 -5.0354 0.8322 5.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8400 -51.9331 -50.2685 1.2907 7.1140 -0.1032

Report data Creative Commons License
This HTML file Creative Commons License