GENERAL INFO

Title: 000090323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57434
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: -766.588768752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1611 -0.3650 0.3817 2.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0211 -91.5470 -101.8679 8.1059 8.7425 -1.2581

JOB |

Energies

Energy Value Units
SCF Done: -766.588784082 Eh
Zero-point correction 0.245606 Eh
Thermal correction to Energy 0.261113 Eh
Thermal correction to Enthalpy 0.262057 Eh
Thermal correction to Gibbs Free Energy 0.202187 Eh
Sum of electronic and zero-point Energies -766.343178 Eh
Sum of electronic and thermal Energies -766.327671 Eh
Sum of electronic and thermal Enthalpies -766.326727 Eh
Sum of electronic and thermal Free Energies -766.386597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1402 0.4593 0.3980 2.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3918 -90.8009 -101.9488 8.3560 -8.6341 1.0251

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