GENERAL INFO

Title: 000070772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46800
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: -498.717964673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4136 2.3587 0.4023 3.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4572 -65.9985 -67.0400 1.9413 0.1869 2.0304

JOB |

Energies

Energy Value Units
SCF Done: -498.717959912 Eh
Zero-point correction 0.166332 Eh
Thermal correction to Energy 0.176824 Eh
Thermal correction to Enthalpy 0.177768 Eh
Thermal correction to Gibbs Free Energy 0.129578 Eh
Sum of electronic and zero-point Energies -498.551628 Eh
Sum of electronic and thermal Energies -498.541136 Eh
Sum of electronic and thermal Enthalpies -498.540192 Eh
Sum of electronic and thermal Free Energies -498.588382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5557 -2.2298 0.2167 3.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0176 -64.5487 -67.8780 -2.5070 -0.1304 1.4081

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