GENERAL INFO

Title: 000068610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1107.40154370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0488 -4.5305 0.0109 4.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6817 -127.3210 -130.4741 0.2037 -27.4330 0.2500

JOB |

Energies

Energy Value Units
SCF Done: -1107.40150039 Eh
Zero-point correction 0.297693 Eh
Thermal correction to Energy 0.318756 Eh
Thermal correction to Enthalpy 0.319700 Eh
Thermal correction to Gibbs Free Energy 0.243458 Eh
Sum of electronic and zero-point Energies -1107.103807 Eh
Sum of electronic and thermal Energies -1107.082744 Eh
Sum of electronic and thermal Enthalpies -1107.081800 Eh
Sum of electronic and thermal Free Energies -1107.158043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 4.5310 -0.0028 4.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6657 -128.3977 -126.4950 0.0338 25.3857 0.0112

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