GENERAL INFO

Title: 000220841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133104
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: -612.936912447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5563 0.6345 -0.0217 1.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7053 -94.4484 -82.4086 -6.7524 0.2617 0.3602

JOB |

Energies

Energy Value Units
SCF Done: -612.936889341 Eh
Zero-point correction 0.183641 Eh
Thermal correction to Energy 0.194523 Eh
Thermal correction to Enthalpy 0.195467 Eh
Thermal correction to Gibbs Free Energy 0.146833 Eh
Sum of electronic and zero-point Energies -612.753248 Eh
Sum of electronic and thermal Energies -612.742367 Eh
Sum of electronic and thermal Enthalpies -612.741422 Eh
Sum of electronic and thermal Free Energies -612.790056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 -0.6702 0.0023 1.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0164 -94.1415 -82.3977 -7.4898 0.0017 0.0038

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