GENERAL INFO

Title: 000024017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17903
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: -536.778624170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9738 1.3107 0.0787 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9873 -67.9306 -74.3708 -15.7104 -0.9912 0.1010

JOB |

Energies

Energy Value Units
SCF Done: -536.778621857 Eh
Zero-point correction 0.171835 Eh
Thermal correction to Energy 0.183243 Eh
Thermal correction to Enthalpy 0.184188 Eh
Thermal correction to Gibbs Free Energy 0.133683 Eh
Sum of electronic and zero-point Energies -536.606787 Eh
Sum of electronic and thermal Energies -536.595378 Eh
Sum of electronic and thermal Enthalpies -536.594434 Eh
Sum of electronic and thermal Free Energies -536.644939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9509 -1.3634 0.0394 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8096 -68.3928 -74.3628 15.5244 -0.0101 0.0313

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