GENERAL INFO

Title: 000189006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117360
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: -460.619952896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5733 0.8902 -0.0396 1.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1408 -53.8188 -60.4649 4.2220 -1.1580 -0.3952

JOB |

Energies

Energy Value Units
SCF Done: -460.619976966 Eh
Zero-point correction 0.159183 Eh
Thermal correction to Energy 0.170056 Eh
Thermal correction to Enthalpy 0.171000 Eh
Thermal correction to Gibbs Free Energy 0.120331 Eh
Sum of electronic and zero-point Energies -460.460794 Eh
Sum of electronic and thermal Energies -460.449921 Eh
Sum of electronic and thermal Enthalpies -460.448977 Eh
Sum of electronic and thermal Free Energies -460.499646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5708 0.8889 0.1055 1.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8852 -54.0741 -60.2409 -4.0216 -1.6932 1.1718

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