GENERAL INFO

Title: 000143709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -459.459888047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7140 -2.3225 -1.8651 5.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1228 -61.5947 -55.4623 -4.1490 -5.8852 -0.1937

JOB |

Energies

Energy Value Units
SCF Done: -459.459869907 Eh
Zero-point correction 0.138983 Eh
Thermal correction to Energy 0.147514 Eh
Thermal correction to Enthalpy 0.148458 Eh
Thermal correction to Gibbs Free Energy 0.105702 Eh
Sum of electronic and zero-point Energies -459.320887 Eh
Sum of electronic and thermal Energies -459.312356 Eh
Sum of electronic and thermal Enthalpies -459.311412 Eh
Sum of electronic and thermal Free Energies -459.354168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3480 -3.0429 1.7120 5.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4567 -62.7926 -55.5338 4.8399 -5.6951 0.4729

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