GENERAL INFO

Title: 000144316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77309
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: -460.671455874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3622 -1.3413 1.2111 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6560 -53.6622 -56.0837 -5.0611 1.7096 2.1298

JOB |

Energies

Energy Value Units
SCF Done: -460.671465020 Eh
Zero-point correction 0.162656 Eh
Thermal correction to Energy 0.171590 Eh
Thermal correction to Enthalpy 0.172534 Eh
Thermal correction to Gibbs Free Energy 0.127627 Eh
Sum of electronic and zero-point Energies -460.508810 Eh
Sum of electronic and thermal Energies -460.499875 Eh
Sum of electronic and thermal Enthalpies -460.498931 Eh
Sum of electronic and thermal Free Energies -460.543838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2633 1.4224 1.1425 1.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1734 -53.4235 -55.5684 -3.7100 -1.0082 -1.9477

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