GENERAL INFO

Title: 000003332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2006
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: -690.249038165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4553 1.2257 -0.0244 1.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0333 -93.0866 -89.9850 1.6385 -0.0554 0.2340

JOB |

Energies

Energy Value Units
SCF Done: -690.249037923 Eh
Zero-point correction 0.218615 Eh
Thermal correction to Energy 0.230707 Eh
Thermal correction to Enthalpy 0.231652 Eh
Thermal correction to Gibbs Free Energy 0.178091 Eh
Sum of electronic and zero-point Energies -690.030423 Eh
Sum of electronic and thermal Energies -690.018330 Eh
Sum of electronic and thermal Enthalpies -690.017386 Eh
Sum of electronic and thermal Free Energies -690.070947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4519 -1.2271 -0.0168 1.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1698 -93.0471 -89.9823 1.5215 0.0418 -0.2148

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