GENERAL INFO

Title: 000157012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95255
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: -690.224443804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6626 2.4419 -0.2860 3.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2499 -87.0909 -98.6046 -9.5964 0.0148 -1.4224

JOB |

Energies

Energy Value Units
SCF Done: -690.224437212 Eh
Zero-point correction 0.220352 Eh
Thermal correction to Energy 0.233301 Eh
Thermal correction to Enthalpy 0.234246 Eh
Thermal correction to Gibbs Free Energy 0.181355 Eh
Sum of electronic and zero-point Energies -690.004085 Eh
Sum of electronic and thermal Energies -689.991136 Eh
Sum of electronic and thermal Enthalpies -689.990192 Eh
Sum of electronic and thermal Free Energies -690.043083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7602 2.3367 -0.2363 3.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3085 -85.9538 -98.6285 -9.0025 -0.0823 -1.4396

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