GENERAL INFO

Title: 000074362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42222
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: -613.129663629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 0.9362 -2.6973 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6928 -72.9848 -78.7404 -4.0333 11.2410 1.0329

JOB |

Energies

Energy Value Units
SCF Done: -613.129618665 Eh
Zero-point correction 0.202002 Eh
Thermal correction to Energy 0.213188 Eh
Thermal correction to Enthalpy 0.214132 Eh
Thermal correction to Gibbs Free Energy 0.164187 Eh
Sum of electronic and zero-point Energies -612.927616 Eh
Sum of electronic and thermal Energies -612.916431 Eh
Sum of electronic and thermal Enthalpies -612.915486 Eh
Sum of electronic and thermal Free Energies -612.965432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1644 0.0164 -2.8525 2.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3409 -72.9687 -78.9638 0.0837 -11.2341 -0.0746

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