GENERAL INFO

Title: 000023229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16206
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: -536.820101156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.5189 0.0000 6.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4170 -77.1528 -71.3214 0.0002 0.0042 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -536.820101157 Eh
Zero-point correction 0.171297 Eh
Thermal correction to Energy 0.182971 Eh
Thermal correction to Enthalpy 0.183915 Eh
Thermal correction to Gibbs Free Energy 0.132839 Eh
Sum of electronic and zero-point Energies -536.648804 Eh
Sum of electronic and thermal Energies -536.637130 Eh
Sum of electronic and thermal Enthalpies -536.636186 Eh
Sum of electronic and thermal Free Energies -536.687262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.5189 0.0000 6.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4170 -77.1155 -71.3214 0.0000 0.0042 0.0005

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