GENERAL INFO

Title: 000126414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65493
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: -956.098608884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3666 1.1792 -4.2367 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6203 -123.2015 -114.3965 9.4908 -9.3406 13.3067

JOB |

Energies

Energy Value Units
SCF Done: -956.098629669 Eh
Zero-point correction 0.279867 Eh
Thermal correction to Energy 0.299174 Eh
Thermal correction to Enthalpy 0.300118 Eh
Thermal correction to Gibbs Free Energy 0.230068 Eh
Sum of electronic and zero-point Energies -955.818762 Eh
Sum of electronic and thermal Energies -955.799456 Eh
Sum of electronic and thermal Enthalpies -955.798512 Eh
Sum of electronic and thermal Free Energies -955.868562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2363 -0.9325 -4.3074 4.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1244 -123.7486 -116.0331 -5.1871 0.7908 -16.9690

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