GENERAL INFO

Title: 000180705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106588
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: -841.860822763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 1.9895 0.2517 2.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4445 -99.6399 -100.7669 0.9414 4.3018 -4.2845

JOB |

Energies

Energy Value Units
SCF Done: -841.860800532 Eh
Zero-point correction 0.261752 Eh
Thermal correction to Energy 0.280177 Eh
Thermal correction to Enthalpy 0.281121 Eh
Thermal correction to Gibbs Free Energy 0.213474 Eh
Sum of electronic and zero-point Energies -841.599049 Eh
Sum of electronic and thermal Energies -841.580624 Eh
Sum of electronic and thermal Enthalpies -841.579680 Eh
Sum of electronic and thermal Free Energies -841.647327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1926 -1.9700 0.3262 2.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8147 -99.0427 -100.9263 -0.7943 -4.7896 5.1432

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