GENERAL INFO

Title: 000120853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -841.915795077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4474 -2.3813 0.0563 2.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4526 -82.1709 -102.4621 1.5688 2.4330 -1.4086

JOB |

Energies

Energy Value Units
SCF Done: -841.915777759 Eh
Zero-point correction 0.261738 Eh
Thermal correction to Energy 0.279935 Eh
Thermal correction to Enthalpy 0.280879 Eh
Thermal correction to Gibbs Free Energy 0.212851 Eh
Sum of electronic and zero-point Energies -841.654040 Eh
Sum of electronic and thermal Energies -841.635843 Eh
Sum of electronic and thermal Enthalpies -841.634899 Eh
Sum of electronic and thermal Free Energies -841.702927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3237 -2.4008 0.0840 2.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2933 -82.1331 -102.3517 4.9570 0.9852 -1.2914

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