GENERAL INFO

Title: 000145220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79496
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: -536.815461004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7665 -4.0914 0.1323 5.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3665 -64.0631 -70.9771 1.1552 0.6167 0.0473

JOB |

Energies

Energy Value Units
SCF Done: -536.815460622 Eh
Zero-point correction 0.173876 Eh
Thermal correction to Energy 0.184433 Eh
Thermal correction to Enthalpy 0.185377 Eh
Thermal correction to Gibbs Free Energy 0.137158 Eh
Sum of electronic and zero-point Energies -536.641585 Eh
Sum of electronic and thermal Energies -536.631028 Eh
Sum of electronic and thermal Enthalpies -536.630084 Eh
Sum of electronic and thermal Free Energies -536.678303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7735 -4.0852 0.1257 5.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3210 -64.5208 -70.9941 1.3379 0.6197 0.0354

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