GENERAL INFO

Title: 000022226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -767.740187950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4812 -2.1718 0.1639 4.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1274 -104.3903 -97.1360 19.4757 -4.6561 1.3265

JOB |

Energies

Energy Value Units
SCF Done: -767.740178652 Eh
Zero-point correction 0.268923 Eh
Thermal correction to Energy 0.283748 Eh
Thermal correction to Enthalpy 0.284692 Eh
Thermal correction to Gibbs Free Energy 0.227142 Eh
Sum of electronic and zero-point Energies -767.471255 Eh
Sum of electronic and thermal Energies -767.456430 Eh
Sum of electronic and thermal Enthalpies -767.455486 Eh
Sum of electronic and thermal Free Energies -767.513036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5416 2.0433 -0.1585 4.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9541 -105.7524 -97.0548 -19.9720 4.3888 1.2154

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