GENERAL INFO

Title: 000019042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1069.48008139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -0.0034 3.3640 3.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3534 -115.9142 -125.9017 -0.0025 0.0859 -20.0169

JOB |

Energies

Energy Value Units
SCF Done: -1069.48009213 Eh
Zero-point correction 0.299742 Eh
Thermal correction to Energy 0.323680 Eh
Thermal correction to Enthalpy 0.324624 Eh
Thermal correction to Gibbs Free Energy 0.240889 Eh
Sum of electronic and zero-point Energies -1069.180351 Eh
Sum of electronic and thermal Energies -1069.156412 Eh
Sum of electronic and thermal Enthalpies -1069.155468 Eh
Sum of electronic and thermal Free Energies -1069.239203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.1045 -3.3625 3.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3535 -114.7287 -127.1976 0.0208 0.0034 19.5687

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