GENERAL INFO

Title: 000122358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 3
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: -766.571779349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1381 -6.2589 -0.1533 6.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7707 -114.2335 -100.6146 -0.4696 3.5860 -2.4025

JOB |

Energies

Energy Value Units
SCF Done: -766.571736019 Eh
Zero-point correction 0.244826 Eh
Thermal correction to Energy 0.260664 Eh
Thermal correction to Enthalpy 0.261608 Eh
Thermal correction to Gibbs Free Energy 0.200292 Eh
Sum of electronic and zero-point Energies -766.326910 Eh
Sum of electronic and thermal Energies -766.311072 Eh
Sum of electronic and thermal Enthalpies -766.310128 Eh
Sum of electronic and thermal Free Energies -766.371444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0986 -6.2545 -0.2921 6.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8784 -114.4089 -100.3094 -2.2741 3.6969 1.2414

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