GENERAL INFO

Title: 000070291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47226
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: -498.748225882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 0.8205 -0.0775 0.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4614 -66.3822 -64.4448 -14.7954 1.1235 0.9331

JOB |

Energies

Energy Value Units
SCF Done: -498.748225488 Eh
Zero-point correction 0.164517 Eh
Thermal correction to Energy 0.176066 Eh
Thermal correction to Enthalpy 0.177010 Eh
Thermal correction to Gibbs Free Energy 0.126760 Eh
Sum of electronic and zero-point Energies -498.583709 Eh
Sum of electronic and thermal Energies -498.572160 Eh
Sum of electronic and thermal Enthalpies -498.571216 Eh
Sum of electronic and thermal Free Energies -498.621466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0189 0.8381 0.0180 0.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6567 -71.3554 -64.3272 14.3868 -0.0214 0.0275

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