GENERAL INFO

Title: 000225303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134733
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: -324.261348708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5107 -1.9106 0.0384 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0340 -42.8984 -39.5457 -9.5047 0.0981 0.0692

JOB |

Energies

Energy Value Units
SCF Done: -324.261354094 Eh
Zero-point correction 0.108794 Eh
Thermal correction to Energy 0.116207 Eh
Thermal correction to Enthalpy 0.117151 Eh
Thermal correction to Gibbs Free Energy 0.076361 Eh
Sum of electronic and zero-point Energies -324.152560 Eh
Sum of electronic and thermal Energies -324.145147 Eh
Sum of electronic and thermal Enthalpies -324.144203 Eh
Sum of electronic and thermal Free Energies -324.184993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5865 -1.7645 0.0196 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2488 -43.7532 -39.5443 -9.7990 -0.0035 0.0077

Report data Creative Commons License
This HTML file Creative Commons License