GENERAL INFO

Title: 000159160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96585
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: -460.628248556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7068 0.7024 -0.5629 1.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9297 -56.5434 -62.1780 4.7891 -4.0675 5.6204

JOB |

Energies

Energy Value Units
SCF Done: -460.628246234 Eh
Zero-point correction 0.159396 Eh
Thermal correction to Energy 0.169611 Eh
Thermal correction to Enthalpy 0.170556 Eh
Thermal correction to Gibbs Free Energy 0.123729 Eh
Sum of electronic and zero-point Energies -460.468850 Eh
Sum of electronic and thermal Energies -460.458635 Eh
Sum of electronic and thermal Enthalpies -460.457691 Eh
Sum of electronic and thermal Free Energies -460.504518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7160 -0.7090 0.5425 1.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7040 -56.7296 -62.1119 -4.8709 3.8912 5.7974

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