GENERAL INFO

Title: 000155582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95967
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: -766.591818164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2316 1.1348 -0.2640 2.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0028 -97.5292 -99.2621 -3.2920 1.5237 1.3334

JOB |

Energies

Energy Value Units
SCF Done: -766.591853879 Eh
Zero-point correction 0.245446 Eh
Thermal correction to Energy 0.261071 Eh
Thermal correction to Enthalpy 0.262015 Eh
Thermal correction to Gibbs Free Energy 0.201472 Eh
Sum of electronic and zero-point Energies -766.346408 Eh
Sum of electronic and thermal Energies -766.330783 Eh
Sum of electronic and thermal Enthalpies -766.329838 Eh
Sum of electronic and thermal Free Energies -766.390381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3072 -0.9840 -0.2181 2.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9872 -97.2940 -98.9893 -4.9261 -0.3654 -1.3878

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