GENERAL INFO

Title: 000150502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -498.702228460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7288 0.4385 -1.9004 2.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8456 -68.0960 -60.9177 -4.0901 -3.1889 6.2030

JOB |

Energies

Energy Value Units
SCF Done: -498.702237224 Eh
Zero-point correction 0.167295 Eh
Thermal correction to Energy 0.177484 Eh
Thermal correction to Enthalpy 0.178428 Eh
Thermal correction to Gibbs Free Energy 0.130451 Eh
Sum of electronic and zero-point Energies -498.534942 Eh
Sum of electronic and thermal Energies -498.524753 Eh
Sum of electronic and thermal Enthalpies -498.523809 Eh
Sum of electronic and thermal Free Energies -498.571786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6317 0.2926 1.9622 2.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1679 -67.4209 -62.2078 4.5171 -2.6896 -6.4503

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