GENERAL INFO

Title: 000252771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.234834150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2499 -1.4058 1.5658 3.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5758 -90.2720 -91.5188 3.9252 -4.6992 -0.4876

JOB |

Energies

Energy Value Units
SCF Done: -690.234844493 Eh
Zero-point correction 0.220478 Eh
Thermal correction to Energy 0.233589 Eh
Thermal correction to Enthalpy 0.234533 Eh
Thermal correction to Gibbs Free Energy 0.180973 Eh
Sum of electronic and zero-point Energies -690.014367 Eh
Sum of electronic and thermal Energies -690.001256 Eh
Sum of electronic and thermal Enthalpies -690.000312 Eh
Sum of electronic and thermal Free Energies -690.053871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3360 1.4949 1.3407 3.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3299 -89.4245 -91.2992 3.7341 3.7268 0.8367

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