GENERAL INFO

Title: 000069146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42635
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: -690.223495366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2011 -2.1379 1.0424 3.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3672 -94.4895 -95.7674 3.2859 -13.7475 1.4093

JOB |

Energies

Energy Value Units
SCF Done: -690.223492458 Eh
Zero-point correction 0.219256 Eh
Thermal correction to Energy 0.232866 Eh
Thermal correction to Enthalpy 0.233810 Eh
Thermal correction to Gibbs Free Energy 0.178137 Eh
Sum of electronic and zero-point Energies -690.004237 Eh
Sum of electronic and thermal Energies -689.990626 Eh
Sum of electronic and thermal Enthalpies -689.989682 Eh
Sum of electronic and thermal Free Energies -690.045355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1468 -2.3604 0.5685 3.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3393 -97.2547 -94.6467 -10.6675 -6.1425 -1.0526

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