GENERAL INFO

Title: 000081987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52558
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: -536.800081156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3669 0.0000 0.0000 1.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9426 -87.3794 -69.1386 -0.0004 -0.0004 -0.2294

JOB |

Energies

Energy Value Units
SCF Done: -536.800081314 Eh
Zero-point correction 0.174614 Eh
Thermal correction to Energy 0.184625 Eh
Thermal correction to Enthalpy 0.185570 Eh
Thermal correction to Gibbs Free Energy 0.139037 Eh
Sum of electronic and zero-point Energies -536.625467 Eh
Sum of electronic and thermal Energies -536.615456 Eh
Sum of electronic and thermal Enthalpies -536.614512 Eh
Sum of electronic and thermal Free Energies -536.661044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3670 0.0000 0.0000 1.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2048 -87.3766 -69.1414 0.0000 0.0000 -0.3234

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