GENERAL INFO

Title: 000076537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48711
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: -536.797356165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7461 0.0000 -0.0004 3.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6050 -64.7522 -74.1839 0.0000 -0.0001 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -536.797356165 Eh
Zero-point correction 0.172514 Eh
Thermal correction to Energy 0.183348 Eh
Thermal correction to Enthalpy 0.184292 Eh
Thermal correction to Gibbs Free Energy 0.136341 Eh
Sum of electronic and zero-point Energies -536.624842 Eh
Sum of electronic and thermal Energies -536.614008 Eh
Sum of electronic and thermal Enthalpies -536.613064 Eh
Sum of electronic and thermal Free Energies -536.661015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7461 0.0000 0.0004 3.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7668 -64.7522 -74.1839 0.0000 0.0000 -0.0042

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