GENERAL INFO

Title: 000273175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.805412422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6746 2.2663 -0.0002 2.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9394 -69.8246 -74.0868 6.0472 0.0014 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -536.805457746 Eh
Zero-point correction 0.172836 Eh
Thermal correction to Energy 0.183740 Eh
Thermal correction to Enthalpy 0.184684 Eh
Thermal correction to Gibbs Free Energy 0.136895 Eh
Sum of electronic and zero-point Energies -536.632622 Eh
Sum of electronic and thermal Energies -536.621718 Eh
Sum of electronic and thermal Enthalpies -536.620774 Eh
Sum of electronic and thermal Free Energies -536.668562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9199 2.1784 0.0002 2.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5187 -68.3939 -74.0868 -7.8303 0.0013 -0.0003

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