GENERAL INFO

Title: 000145279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79457
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: -536.738151942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2460 -0.1618 -0.3207 0.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7930 -92.0363 -65.9574 -7.1904 -1.4068 0.1760

JOB |

Energies

Energy Value Units
SCF Done: -536.738155299 Eh
Zero-point correction 0.173279 Eh
Thermal correction to Energy 0.183444 Eh
Thermal correction to Enthalpy 0.184389 Eh
Thermal correction to Gibbs Free Energy 0.137045 Eh
Sum of electronic and zero-point Energies -536.564876 Eh
Sum of electronic and thermal Energies -536.554711 Eh
Sum of electronic and thermal Enthalpies -536.553767 Eh
Sum of electronic and thermal Free Energies -536.601110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 -0.1443 0.3227 0.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2151 -92.5728 -65.9883 5.7384 -1.5042 0.5061

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