GENERAL INFO

Title: 000289519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.539711545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1903 -3.9372 1.0022 4.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1441 -88.9992 -89.4405 -2.0447 7.3821 -2.7744

JOB |

Energies

Energy Value Units
SCF Done: -727.539732723 Eh
Zero-point correction 0.230676 Eh
Thermal correction to Energy 0.246203 Eh
Thermal correction to Enthalpy 0.247147 Eh
Thermal correction to Gibbs Free Energy 0.186278 Eh
Sum of electronic and zero-point Energies -727.309057 Eh
Sum of electronic and thermal Energies -727.293530 Eh
Sum of electronic and thermal Enthalpies -727.292586 Eh
Sum of electronic and thermal Free Energies -727.353455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3758 -3.9366 0.9511 4.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2750 -89.0558 -92.5052 0.9502 2.8699 0.6476

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