GENERAL INFO

Title: 000075222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49223
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: -498.764855337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4047 0.5357 -0.0005 4.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9233 -52.5527 -66.9920 -9.3165 -0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -498.764852838 Eh
Zero-point correction 0.165600 Eh
Thermal correction to Energy 0.176628 Eh
Thermal correction to Enthalpy 0.177573 Eh
Thermal correction to Gibbs Free Energy 0.129352 Eh
Sum of electronic and zero-point Energies -498.599253 Eh
Sum of electronic and thermal Energies -498.588224 Eh
Sum of electronic and thermal Enthalpies -498.587280 Eh
Sum of electronic and thermal Free Energies -498.635501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4093 0.4961 0.0005 4.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2567 -52.7393 -66.9918 9.4488 -0.0014 0.0003

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