GENERAL INFO

Title: 000049016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -841.943324172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8322 2.2849 0.2927 2.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4462 -94.9071 -102.3701 -14.8777 -1.8053 -0.3451

JOB |

Energies

Energy Value Units
SCF Done: -841.943322131 Eh
Zero-point correction 0.263310 Eh
Thermal correction to Energy 0.281267 Eh
Thermal correction to Enthalpy 0.282211 Eh
Thermal correction to Gibbs Free Energy 0.214928 Eh
Sum of electronic and zero-point Energies -841.680012 Eh
Sum of electronic and thermal Energies -841.662055 Eh
Sum of electronic and thermal Enthalpies -841.661111 Eh
Sum of electronic and thermal Free Energies -841.728394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8573 -2.2833 0.0127 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6708 -96.0736 -102.1544 -15.3174 -0.5481 1.0112

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