GENERAL INFO

Title: 000274485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O5
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: -802.699877872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8242 4.3076 3.8004 5.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0683 -91.3418 -99.6929 -2.5692 6.0248 -8.4492

JOB |

Energies

Energy Value Units
SCF Done: -802.699912000 Eh
Zero-point correction 0.236208 Eh
Thermal correction to Energy 0.252133 Eh
Thermal correction to Enthalpy 0.253078 Eh
Thermal correction to Gibbs Free Energy 0.190985 Eh
Sum of electronic and zero-point Energies -802.463704 Eh
Sum of electronic and thermal Energies -802.447779 Eh
Sum of electronic and thermal Enthalpies -802.446834 Eh
Sum of electronic and thermal Free Energies -802.508927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8469 -4.3560 3.7394 5.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6181 -91.9576 -99.0193 -2.4485 -6.1373 9.0819

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