GENERAL INFO

Title: 000081817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52719
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: -613.159686698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2718 -2.6650 0.0451 2.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1473 -72.8533 -78.7440 -8.1831 0.1982 0.1655

JOB |

Energies

Energy Value Units
SCF Done: -613.159703857 Eh
Zero-point correction 0.197655 Eh
Thermal correction to Energy 0.211243 Eh
Thermal correction to Enthalpy 0.212188 Eh
Thermal correction to Gibbs Free Energy 0.155381 Eh
Sum of electronic and zero-point Energies -612.962049 Eh
Sum of electronic and thermal Energies -612.948460 Eh
Sum of electronic and thermal Enthalpies -612.947516 Eh
Sum of electronic and thermal Free Energies -613.004323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0933 -2.6776 -0.0009 2.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0641 -73.9744 -78.7367 -7.4693 0.0179 0.0190

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