GENERAL INFO

Title: 000059600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -956.115478317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2600 -6.4610 0.0150 6.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2521 -128.2604 -116.8207 1.0674 -0.5456 1.7814

JOB |

Energies

Energy Value Units
SCF Done: -956.115484658 Eh
Zero-point correction 0.278936 Eh
Thermal correction to Energy 0.299115 Eh
Thermal correction to Enthalpy 0.300059 Eh
Thermal correction to Gibbs Free Energy 0.227757 Eh
Sum of electronic and zero-point Energies -955.836548 Eh
Sum of electronic and thermal Energies -955.816370 Eh
Sum of electronic and thermal Enthalpies -955.815426 Eh
Sum of electronic and thermal Free Energies -955.887728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2978 -6.4534 0.0456 6.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5687 -127.9303 -116.8110 2.1057 0.5851 0.6574

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