GENERAL INFO

Title: 000007712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -536.791763605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7160 0.2753 -0.4634 2.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9925 -62.2149 -74.4022 3.5882 -5.1394 2.4890

JOB |

Energies

Energy Value Units
SCF Done: -536.791771136 Eh
Zero-point correction 0.172463 Eh
Thermal correction to Energy 0.183725 Eh
Thermal correction to Enthalpy 0.184669 Eh
Thermal correction to Gibbs Free Energy 0.132475 Eh
Sum of electronic and zero-point Energies -536.619308 Eh
Sum of electronic and thermal Energies -536.608047 Eh
Sum of electronic and thermal Enthalpies -536.607102 Eh
Sum of electronic and thermal Free Energies -536.659297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7174 0.2435 0.4729 2.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2221 -61.9006 -74.6845 -3.1840 -5.3188 -1.3806

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