GENERAL INFO

Title: 000140579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 1
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: -385.428089369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5235 -0.5985 -2.0082 2.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9363 -48.9160 -58.6678 1.3083 -0.2659 -0.3063

JOB |

Energies

Energy Value Units
SCF Done: -385.428116433 Eh
Zero-point correction 0.158800 Eh
Thermal correction to Energy 0.165643 Eh
Thermal correction to Enthalpy 0.166587 Eh
Thermal correction to Gibbs Free Energy 0.128146 Eh
Sum of electronic and zero-point Energies -385.269317 Eh
Sum of electronic and thermal Energies -385.262474 Eh
Sum of electronic and thermal Enthalpies -385.261530 Eh
Sum of electronic and thermal Free Energies -385.299970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5749 0.5748 -2.0012 2.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8632 -49.0693 -58.7173 1.2611 0.5071 0.3484

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