GENERAL INFO

Title: 000226652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O2
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: -689.045677264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4368 -4.3567 0.6701 4.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3186 -102.8475 -86.4988 0.8446 3.1042 2.6419

JOB |

Energies

Energy Value Units
SCF Done: -689.045662828 Eh
Zero-point correction 0.197886 Eh
Thermal correction to Energy 0.209999 Eh
Thermal correction to Enthalpy 0.210943 Eh
Thermal correction to Gibbs Free Energy 0.157922 Eh
Sum of electronic and zero-point Energies -688.847777 Eh
Sum of electronic and thermal Energies -688.835664 Eh
Sum of electronic and thermal Enthalpies -688.834720 Eh
Sum of electronic and thermal Free Energies -688.887741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4332 -4.2305 -1.2384 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9815 -101.7962 -87.8248 -0.4834 2.7548 -4.6675

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