GENERAL INFO

Title: 000086072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53810
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: -536.709756375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7626 -0.0002 0.0000 2.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7146 -55.0333 -76.6007 -0.0009 0.0005 -6.7506

JOB |

Energies

Energy Value Units
SCF Done: -536.709764706 Eh
Zero-point correction 0.172444 Eh
Thermal correction to Energy 0.183034 Eh
Thermal correction to Enthalpy 0.183978 Eh
Thermal correction to Gibbs Free Energy 0.135108 Eh
Sum of electronic and zero-point Energies -536.537321 Eh
Sum of electronic and thermal Energies -536.526731 Eh
Sum of electronic and thermal Enthalpies -536.525787 Eh
Sum of electronic and thermal Free Energies -536.574657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7628 0.0000 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0941 -69.5003 -75.5405 0.0001 -8.2039 -0.0001

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