GENERAL INFO

Title: 000221627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132702
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: -613.114197973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2654 2.5118 -1.2619 3.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6076 -73.8443 -77.0187 -3.5896 -8.1752 -0.4741

JOB |

Energies

Energy Value Units
SCF Done: -613.114149261 Eh
Zero-point correction 0.200736 Eh
Thermal correction to Energy 0.211832 Eh
Thermal correction to Enthalpy 0.212776 Eh
Thermal correction to Gibbs Free Energy 0.162981 Eh
Sum of electronic and zero-point Energies -612.913413 Eh
Sum of electronic and thermal Energies -612.902317 Eh
Sum of electronic and thermal Enthalpies -612.901373 Eh
Sum of electronic and thermal Free Energies -612.951168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5630 -1.6916 2.0489 3.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3176 -75.8937 -75.2028 6.2674 6.2974 -1.2767

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