GENERAL INFO

Title: 000070372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -802.656966677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0561 0.8360 -2.0547 2.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0256 -88.5471 -89.8290 -1.1145 6.1016 2.4615

JOB |

Energies

Energy Value Units
SCF Done: -802.656927489 Eh
Zero-point correction 0.233600 Eh
Thermal correction to Energy 0.250862 Eh
Thermal correction to Enthalpy 0.251807 Eh
Thermal correction to Gibbs Free Energy 0.186889 Eh
Sum of electronic and zero-point Energies -802.423328 Eh
Sum of electronic and thermal Energies -802.406065 Eh
Sum of electronic and thermal Enthalpies -802.405121 Eh
Sum of electronic and thermal Free Energies -802.470038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0262 1.0414 1.9594 2.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6986 -88.2445 -90.8314 2.4534 6.0765 -1.5882

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