GENERAL INFO

Title: 000269549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.112422689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3948 5.7191 -0.0645 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1974 -79.7952 -77.7210 10.3028 4.7257 -4.2031

JOB |

Energies

Energy Value Units
SCF Done: -613.112445618 Eh
Zero-point correction 0.197673 Eh
Thermal correction to Energy 0.211036 Eh
Thermal correction to Enthalpy 0.211980 Eh
Thermal correction to Gibbs Free Energy 0.156973 Eh
Sum of electronic and zero-point Energies -612.914773 Eh
Sum of electronic and thermal Energies -612.901410 Eh
Sum of electronic and thermal Enthalpies -612.900466 Eh
Sum of electronic and thermal Free Energies -612.955472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8770 5.4893 0.1957 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8778 -76.9915 -78.5503 9.9234 5.3120 -5.4912

Report data Creative Commons License
This HTML file Creative Commons License