GENERAL INFO

Title: 000079310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51448
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: -460.677045322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8417 1.5699 1.4401 2.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6317 -52.5311 -63.5034 7.3280 -4.3217 -0.9412

JOB |

Energies

Energy Value Units
SCF Done: -460.677044295 Eh
Zero-point correction 0.160908 Eh
Thermal correction to Energy 0.170843 Eh
Thermal correction to Enthalpy 0.171787 Eh
Thermal correction to Gibbs Free Energy 0.123926 Eh
Sum of electronic and zero-point Energies -460.516137 Eh
Sum of electronic and thermal Energies -460.506201 Eh
Sum of electronic and thermal Enthalpies -460.505257 Eh
Sum of electronic and thermal Free Energies -460.553118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8433 -1.5755 1.4331 2.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6452 -52.6784 -63.5614 7.4981 4.0390 0.8570

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