GENERAL INFO

Title: 000118126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1070.48053788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3201 1.1908 0.4020 2.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3114 -134.7073 -123.2164 3.0454 -1.9750 2.9008

JOB |

Energies

Energy Value Units
SCF Done: -1070.48044725 Eh
Zero-point correction 0.314509 Eh
Thermal correction to Energy 0.334925 Eh
Thermal correction to Enthalpy 0.335869 Eh
Thermal correction to Gibbs Free Energy 0.264759 Eh
Sum of electronic and zero-point Energies -1070.165938 Eh
Sum of electronic and thermal Energies -1070.145522 Eh
Sum of electronic and thermal Enthalpies -1070.144578 Eh
Sum of electronic and thermal Free Energies -1070.215688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3734 -1.1209 0.2704 2.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2932 -134.1980 -123.9222 1.0751 2.2255 -4.1074

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