GENERAL INFO

Title: 000049018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 5
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: -881.194360277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0921 2.2521 0.0171 3.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1747 -103.9382 -108.5076 -16.2729 -0.1916 -1.1734

JOB |

Energies

Energy Value Units
SCF Done: -881.194346233 Eh
Zero-point correction 0.291220 Eh
Thermal correction to Energy 0.310616 Eh
Thermal correction to Enthalpy 0.311560 Eh
Thermal correction to Gibbs Free Energy 0.240480 Eh
Sum of electronic and zero-point Energies -880.903126 Eh
Sum of electronic and thermal Energies -880.883731 Eh
Sum of electronic and thermal Enthalpies -880.882786 Eh
Sum of electronic and thermal Free Energies -880.953866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0898 -2.2534 -0.0639 3.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9306 -104.6298 -108.4092 -16.1043 -0.5803 1.2887

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