GENERAL INFO

Title: 000283813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO
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: -324.250583661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1667 -0.0141 0.9008 4.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3459 -38.7029 -39.2033 -1.0521 -1.5430 -0.2187

JOB |

Energies

Energy Value Units
SCF Done: -324.250585208 Eh
Zero-point correction 0.111151 Eh
Thermal correction to Energy 0.117990 Eh
Thermal correction to Enthalpy 0.118934 Eh
Thermal correction to Gibbs Free Energy 0.080152 Eh
Sum of electronic and zero-point Energies -324.139434 Eh
Sum of electronic and thermal Energies -324.132595 Eh
Sum of electronic and thermal Enthalpies -324.131651 Eh
Sum of electronic and thermal Free Energies -324.170433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1535 -0.0819 0.9565 4.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4411 -38.6742 -39.3103 -0.8383 -1.8910 -0.1823

Report data Creative Commons License
This HTML file Creative Commons License