GENERAL INFO

Title: 000245446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O3
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: -653.614793147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 2.2140 -1.1295 2.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4209 -81.6356 -91.5441 -6.6052 2.9462 -1.8596

JOB |

Energies

Energy Value Units
SCF Done: -653.614747993 Eh
Zero-point correction 0.251642 Eh
Thermal correction to Energy 0.265408 Eh
Thermal correction to Enthalpy 0.266352 Eh
Thermal correction to Gibbs Free Energy 0.208078 Eh
Sum of electronic and zero-point Energies -653.363106 Eh
Sum of electronic and thermal Energies -653.349340 Eh
Sum of electronic and thermal Enthalpies -653.348396 Eh
Sum of electronic and thermal Free Energies -653.406670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2639 -1.4526 -1.9996 2.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8820 -91.1943 -84.4126 3.7490 4.3534 2.2462

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