GENERAL INFO

Title: 000087536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55816
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: -401.832828527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0609 2.8056 -0.0078 4.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1649 -50.9304 -50.6165 3.8219 5.2184 -3.4075

JOB |

Energies

Energy Value Units
SCF Done: -401.832830840 Eh
Zero-point correction 0.161011 Eh
Thermal correction to Energy 0.170860 Eh
Thermal correction to Enthalpy 0.171804 Eh
Thermal correction to Gibbs Free Energy 0.125167 Eh
Sum of electronic and zero-point Energies -401.671819 Eh
Sum of electronic and thermal Energies -401.661971 Eh
Sum of electronic and thermal Enthalpies -401.661027 Eh
Sum of electronic and thermal Free Energies -401.707664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1121 -2.6239 -0.8189 4.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6707 -52.3750 -48.7638 5.4907 -4.2330 2.5274

Report data Creative Commons License
This HTML file Creative Commons License