GENERAL INFO

Title: 000005145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 7
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: -1031.43929562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9115 -2.6773 -2.3508 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6378 -99.3517 -124.1388 -9.7409 -1.6233 -9.4276

JOB |

Energies

Energy Value Units
SCF Done: -1031.43931008 Eh
Zero-point correction 0.299525 Eh
Thermal correction to Energy 0.319381 Eh
Thermal correction to Enthalpy 0.320325 Eh
Thermal correction to Gibbs Free Energy 0.250431 Eh
Sum of electronic and zero-point Energies -1031.139785 Eh
Sum of electronic and thermal Energies -1031.119929 Eh
Sum of electronic and thermal Enthalpies -1031.118985 Eh
Sum of electronic and thermal Free Energies -1031.188879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4372 2.1648 -2.1600 4.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4245 -103.0609 -123.9812 -8.3634 -1.9814 10.4520

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