GENERAL INFO

Title: 000115781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -728.713544516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4916 2.1034 0.7323 2.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8266 -90.4908 -95.2254 -8.5405 -4.4385 0.2197

JOB |

Energies

Energy Value Units
SCF Done: -728.713523231 Eh
Zero-point correction 0.252541 Eh
Thermal correction to Energy 0.268632 Eh
Thermal correction to Enthalpy 0.269576 Eh
Thermal correction to Gibbs Free Energy 0.208413 Eh
Sum of electronic and zero-point Energies -728.460982 Eh
Sum of electronic and thermal Energies -728.444891 Eh
Sum of electronic and thermal Enthalpies -728.443947 Eh
Sum of electronic and thermal Free Energies -728.505110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5718 2.1013 0.5473 2.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3812 -90.0289 -94.4374 -8.7174 -5.8285 0.9441

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