GENERAL INFO

Title: 000154547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 5
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: -764.604780025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9917 3.6856 3.2692 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1543 -98.4749 -89.7729 3.6111 -6.4577 5.9636

JOB |

Energies

Energy Value Units
SCF Done: -764.604827934 Eh
Zero-point correction 0.226646 Eh
Thermal correction to Energy 0.243050 Eh
Thermal correction to Enthalpy 0.243994 Eh
Thermal correction to Gibbs Free Energy 0.182557 Eh
Sum of electronic and zero-point Energies -764.378182 Eh
Sum of electronic and thermal Energies -764.361778 Eh
Sum of electronic and thermal Enthalpies -764.360834 Eh
Sum of electronic and thermal Free Energies -764.422271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9597 -3.1885 -3.7635 5.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6594 -100.6537 -89.6146 -3.4321 5.4652 4.1273

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