GENERAL INFO

Title: 000296649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189599
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: -536.812071171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9959 0.6488 -0.6478 1.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4404 -64.3590 -66.9779 1.2330 -3.1023 -6.0756

JOB |

Energies

Energy Value Units
SCF Done: -536.812060814 Eh
Zero-point correction 0.172098 Eh
Thermal correction to Energy 0.183380 Eh
Thermal correction to Enthalpy 0.184325 Eh
Thermal correction to Gibbs Free Energy 0.133953 Eh
Sum of electronic and zero-point Energies -536.639963 Eh
Sum of electronic and thermal Energies -536.628680 Eh
Sum of electronic and thermal Enthalpies -536.627736 Eh
Sum of electronic and thermal Free Energies -536.678108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9887 0.9166 -0.1203 1.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2595 -59.4995 -71.4930 2.6228 -1.8300 -1.4552

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