GENERAL INFO

Title: 000069231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42498
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: -690.246471005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1784 1.0730 1.2981 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1676 -93.1662 -91.2003 -0.0712 -0.4741 -4.1454

JOB |

Energies

Energy Value Units
SCF Done: -690.246450494 Eh
Zero-point correction 0.218621 Eh
Thermal correction to Energy 0.232343 Eh
Thermal correction to Enthalpy 0.233287 Eh
Thermal correction to Gibbs Free Energy 0.176791 Eh
Sum of electronic and zero-point Energies -690.027830 Eh
Sum of electronic and thermal Energies -690.014108 Eh
Sum of electronic and thermal Enthalpies -690.013163 Eh
Sum of electronic and thermal Free Energies -690.069660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1751 -0.8330 1.4667 2.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1314 -88.6587 -95.7942 0.4692 -0.2609 2.4478

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