GENERAL INFO

Title: 000286882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2
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: -612.878174947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6200 2.0175 -0.7163 4.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0374 -77.9137 -85.5400 7.2246 0.0474 0.0740

JOB |

Energies

Energy Value Units
SCF Done: -612.878208975 Eh
Zero-point correction 0.185242 Eh
Thermal correction to Energy 0.197027 Eh
Thermal correction to Enthalpy 0.197971 Eh
Thermal correction to Gibbs Free Energy 0.147084 Eh
Sum of electronic and zero-point Energies -612.692967 Eh
Sum of electronic and thermal Energies -612.681182 Eh
Sum of electronic and thermal Enthalpies -612.680238 Eh
Sum of electronic and thermal Free Energies -612.731125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6279 -2.1269 0.0070 4.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4445 -78.5403 -85.3716 -7.2969 0.0242 0.0148

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