GENERAL INFO

Title: 000156391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95610
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: -766.590293125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1958 0.3508 0.0316 1.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7889 -95.8426 -99.5333 -13.1873 -3.0585 -1.2515

JOB |

Energies

Energy Value Units
SCF Done: -766.590280257 Eh
Zero-point correction 0.245167 Eh
Thermal correction to Energy 0.260855 Eh
Thermal correction to Enthalpy 0.261800 Eh
Thermal correction to Gibbs Free Energy 0.200916 Eh
Sum of electronic and zero-point Energies -766.345113 Eh
Sum of electronic and thermal Energies -766.329425 Eh
Sum of electronic and thermal Enthalpies -766.328481 Eh
Sum of electronic and thermal Free Energies -766.389364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1954 -0.3546 0.0266 1.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7720 -96.1047 -99.1952 -13.3823 2.2174 1.2764

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