GENERAL INFO

Title: 000056816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 6
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: -877.801763170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6660 -0.3538 -3.0336 4.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4252 -100.1127 -102.7075 2.8231 -11.1372 -2.7680

JOB |

Energies

Energy Value Units
SCF Done: -877.801725028 Eh
Zero-point correction 0.237043 Eh
Thermal correction to Energy 0.254091 Eh
Thermal correction to Enthalpy 0.255035 Eh
Thermal correction to Gibbs Free Energy 0.191297 Eh
Sum of electronic and zero-point Energies -877.564682 Eh
Sum of electronic and thermal Energies -877.547634 Eh
Sum of electronic and thermal Enthalpies -877.546690 Eh
Sum of electronic and thermal Free Energies -877.610428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6778 -1.0004 2.8747 4.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9899 -101.2561 -101.8778 -0.3027 -11.5068 2.8129

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