GENERAL INFO

Title: 000176971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -995.314659582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8946 10.3790 1.3829 11.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2258 -120.7569 -121.8574 0.0475 3.1077 -6.2124

JOB |

Energies

Energy Value Units
SCF Done: -995.314622676 Eh
Zero-point correction 0.306484 Eh
Thermal correction to Energy 0.326745 Eh
Thermal correction to Enthalpy 0.327689 Eh
Thermal correction to Gibbs Free Energy 0.258136 Eh
Sum of electronic and zero-point Energies -995.008139 Eh
Sum of electronic and thermal Energies -994.987878 Eh
Sum of electronic and thermal Enthalpies -994.986933 Eh
Sum of electronic and thermal Free Energies -995.056486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0248 -8.9904 2.7722 11.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5476 -120.6237 -123.0801 -1.8594 -3.4616 4.6472

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