GENERAL INFO

Title: 000179131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 2
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: -460.674788996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1140 0.2340 -1.1954 2.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1550 -56.5050 -63.0692 1.8450 3.5949 -1.0927

JOB |

Energies

Energy Value Units
SCF Done: -460.674840440 Eh
Zero-point correction 0.160903 Eh
Thermal correction to Energy 0.170412 Eh
Thermal correction to Enthalpy 0.171356 Eh
Thermal correction to Gibbs Free Energy 0.126044 Eh
Sum of electronic and zero-point Energies -460.513937 Eh
Sum of electronic and thermal Energies -460.504429 Eh
Sum of electronic and thermal Enthalpies -460.503485 Eh
Sum of electronic and thermal Free Energies -460.548797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1455 0.8639 -0.7772 2.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2065 -61.9545 -57.4838 4.0054 -0.5637 2.4588

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