GENERAL INFO

Title: 000276681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O3
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: -766.565134212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6246 -2.4725 1.7706 3.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8934 -106.7058 -104.3821 -8.2779 3.7053 4.5023

JOB |

Energies

Energy Value Units
SCF Done: -766.565096484 Eh
Zero-point correction 0.244097 Eh
Thermal correction to Energy 0.260023 Eh
Thermal correction to Enthalpy 0.260967 Eh
Thermal correction to Gibbs Free Energy 0.199156 Eh
Sum of electronic and zero-point Energies -766.320999 Eh
Sum of electronic and thermal Energies -766.305074 Eh
Sum of electronic and thermal Enthalpies -766.304130 Eh
Sum of electronic and thermal Free Energies -766.365940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7479 -3.0070 0.1900 3.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8683 -109.6240 -100.9690 10.6519 -1.7233 0.0795

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