GENERAL INFO

Title: 000075702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -690.212041303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 -2.5597 -0.2129 2.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4743 -87.3130 -96.8104 -3.7825 -0.6836 -1.6418

JOB |

Energies

Energy Value Units
SCF Done: -690.212055418 Eh
Zero-point correction 0.218350 Eh
Thermal correction to Energy 0.232249 Eh
Thermal correction to Enthalpy 0.233193 Eh
Thermal correction to Gibbs Free Energy 0.176760 Eh
Sum of electronic and zero-point Energies -689.993705 Eh
Sum of electronic and thermal Energies -689.979807 Eh
Sum of electronic and thermal Enthalpies -689.978862 Eh
Sum of electronic and thermal Free Energies -690.035295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2652 -2.5453 -0.3075 2.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6075 -87.4983 -96.8598 -1.0079 0.7864 -1.1232

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