GENERAL INFO

Title: 000239654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.248348296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4442 -0.2645 0.7816 1.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0214 -99.5342 -92.5653 -0.3904 4.2653 -2.3975

JOB |

Energies

Energy Value Units
SCF Done: -690.248343058 Eh
Zero-point correction 0.218495 Eh
Thermal correction to Energy 0.232374 Eh
Thermal correction to Enthalpy 0.233318 Eh
Thermal correction to Gibbs Free Energy 0.176559 Eh
Sum of electronic and zero-point Energies -690.029848 Eh
Sum of electronic and thermal Energies -690.015969 Eh
Sum of electronic and thermal Enthalpies -690.015025 Eh
Sum of electronic and thermal Free Energies -690.071784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4477 -0.3668 0.7321 1.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7289 -97.8133 -94.4792 3.2085 -3.2188 -3.7674

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