GENERAL INFO

Title: prod2-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H10NO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -326.134318515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1443 1.7318 1.8038 2.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6293 -37.6941 -6.1561 0.2038 -4.8943 -0.4878

JOB |

Energies

Energy Value Units
SCF Done: -326.134318515 Eh
Zero-point correction 0.148569 Eh
Thermal correction to Energy 0.157701 Eh
Thermal correction to Enthalpy 0.158645 Eh
Thermal correction to Gibbs Free Energy 0.112864 Eh
Sum of electronic and zero-point Energies -325.985749 Eh
Sum of electronic and thermal Energies -325.976618 Eh
Sum of electronic and thermal Enthalpies -325.975674 Eh
Sum of electronic and thermal Free Energies -326.021455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1443 1.7318 1.8038 2.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6293 -37.6941 -6.1561 0.2038 -4.8943 -0.4878

Report data Creative Commons License
This HTML file Creative Commons License