GENERAL INFO

Title: 000009983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 3
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: -613.106093914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5547 -3.0531 1.1711 4.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1993 -69.0000 -77.9551 -1.5354 -1.2991 4.2335

JOB |

Energies

Energy Value Units
SCF Done: -613.106109313 Eh
Zero-point correction 0.197536 Eh
Thermal correction to Energy 0.211114 Eh
Thermal correction to Enthalpy 0.212058 Eh
Thermal correction to Gibbs Free Energy 0.156659 Eh
Sum of electronic and zero-point Energies -612.908574 Eh
Sum of electronic and thermal Energies -612.894996 Eh
Sum of electronic and thermal Enthalpies -612.894051 Eh
Sum of electronic and thermal Free Energies -612.949450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3512 3.3210 -1.0342 4.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0410 -68.5215 -78.3766 2.1117 1.6755 3.8946

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