GENERAL INFO

Title: 000074317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42271
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: -536.840034734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5833 -5.2715 -0.0016 5.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8496 -75.1095 -70.8381 8.2373 0.0015 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -536.840022728 Eh
Zero-point correction 0.173392 Eh
Thermal correction to Energy 0.183805 Eh
Thermal correction to Enthalpy 0.184749 Eh
Thermal correction to Gibbs Free Energy 0.137949 Eh
Sum of electronic and zero-point Energies -536.666631 Eh
Sum of electronic and thermal Energies -536.656218 Eh
Sum of electronic and thermal Enthalpies -536.655274 Eh
Sum of electronic and thermal Free Energies -536.702074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1511 -5.4624 -0.0010 5.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1707 -76.7829 -70.8378 -6.8510 -0.0016 -0.0041

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