GENERAL INFO

Title: 000077586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 4
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: -727.563371177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7254 1.5274 -2.7702 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7334 -87.2914 -93.4441 12.8813 -2.0516 -5.3470

JOB |

Energies

Energy Value Units
SCF Done: -727.563321320 Eh
Zero-point correction 0.230089 Eh
Thermal correction to Energy 0.245112 Eh
Thermal correction to Enthalpy 0.246056 Eh
Thermal correction to Gibbs Free Energy 0.185961 Eh
Sum of electronic and zero-point Energies -727.333233 Eh
Sum of electronic and thermal Energies -727.318210 Eh
Sum of electronic and thermal Enthalpies -727.317266 Eh
Sum of electronic and thermal Free Energies -727.377360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7417 -0.8015 3.0563 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3955 -90.2517 -90.8330 -12.0204 5.4100 -6.1426

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