GENERAL INFO

Title: 000244140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O2
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: -345.292809218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2207 -1.6234 -0.3245 2.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4124 -41.0128 -46.4778 -3.8753 6.4084 5.7135

JOB |

Energies

Energy Value Units
SCF Done: -345.292800255 Eh
Zero-point correction 0.119188 Eh
Thermal correction to Energy 0.127281 Eh
Thermal correction to Enthalpy 0.128225 Eh
Thermal correction to Gibbs Free Energy 0.086727 Eh
Sum of electronic and zero-point Energies -345.173612 Eh
Sum of electronic and thermal Energies -345.165520 Eh
Sum of electronic and thermal Enthalpies -345.164575 Eh
Sum of electronic and thermal Free Energies -345.206073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1646 -1.2922 1.0979 2.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3289 -44.8467 -41.2947 6.8466 4.2558 -4.1964

Report data Creative Commons License
This HTML file Creative Commons License