GENERAL INFO

Title: 000135803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70127
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: -802.725257676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7749 -0.0365 -1.4694 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6053 -87.1612 -97.6996 -0.6153 -6.1267 1.6050

JOB |

Energies

Energy Value Units
SCF Done: -802.725275227 Eh
Zero-point correction 0.234563 Eh
Thermal correction to Energy 0.251532 Eh
Thermal correction to Enthalpy 0.252477 Eh
Thermal correction to Gibbs Free Energy 0.186927 Eh
Sum of electronic and zero-point Energies -802.490712 Eh
Sum of electronic and thermal Energies -802.473743 Eh
Sum of electronic and thermal Enthalpies -802.472799 Eh
Sum of electronic and thermal Free Energies -802.538348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7412 0.1084 1.5279 3.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5071 -87.0757 -98.0925 0.8130 -5.9609 -1.8024

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