GENERAL INFO

Title: 000085213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 4
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: -727.522720883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9506 -1.7530 0.0077 1.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4189 -78.2203 -86.5300 3.5431 2.6190 -0.4603

JOB |

Energies

Energy Value Units
SCF Done: -727.522724745 Eh
Zero-point correction 0.230247 Eh
Thermal correction to Energy 0.246211 Eh
Thermal correction to Enthalpy 0.247155 Eh
Thermal correction to Gibbs Free Energy 0.184984 Eh
Sum of electronic and zero-point Energies -727.292478 Eh
Sum of electronic and thermal Energies -727.276514 Eh
Sum of electronic and thermal Enthalpies -727.275570 Eh
Sum of electronic and thermal Free Energies -727.337741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7925 -1.8112 0.2652 1.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1418 -78.9900 -86.0465 3.9918 2.4444 -1.5411

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