GENERAL INFO

Title: 000164722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100453
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: -956.144843737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2538 -4.3207 1.0691 4.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0349 -126.4560 -118.4071 11.3070 3.7697 1.3792

JOB |

Energies

Energy Value Units
SCF Done: -956.144795947 Eh
Zero-point correction 0.280379 Eh
Thermal correction to Energy 0.298683 Eh
Thermal correction to Enthalpy 0.299627 Eh
Thermal correction to Gibbs Free Energy 0.235466 Eh
Sum of electronic and zero-point Energies -955.864417 Eh
Sum of electronic and thermal Energies -955.846113 Eh
Sum of electronic and thermal Enthalpies -955.845169 Eh
Sum of electronic and thermal Free Energies -955.909330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2346 -4.3032 1.1755 4.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3992 -126.5104 -118.5182 11.6513 3.2796 1.5969

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