GENERAL INFO

Title: 000007166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3026
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: -536.814593418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1048 0.2966 0.4989 1.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1272 -75.1820 -73.1889 1.3985 4.4092 5.8338

JOB |

Energies

Energy Value Units
SCF Done: -536.814568358 Eh
Zero-point correction 0.172286 Eh
Thermal correction to Energy 0.183545 Eh
Thermal correction to Enthalpy 0.184489 Eh
Thermal correction to Gibbs Free Energy 0.133875 Eh
Sum of electronic and zero-point Energies -536.642282 Eh
Sum of electronic and thermal Energies -536.631023 Eh
Sum of electronic and thermal Enthalpies -536.630079 Eh
Sum of electronic and thermal Free Energies -536.680693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9827 -0.2275 0.7353 1.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6477 -78.6750 -70.2130 -4.2167 -2.9853 -2.1324

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