GENERAL INFO

Title: 000117454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 4
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: -920.213959301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7922 -1.1215 0.0198 1.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8172 -107.0823 -125.0312 9.0562 -1.1864 3.4878

JOB |

Energies

Energy Value Units
SCF Done: -920.214001757 Eh
Zero-point correction 0.302254 Eh
Thermal correction to Energy 0.323194 Eh
Thermal correction to Enthalpy 0.324138 Eh
Thermal correction to Gibbs Free Energy 0.248563 Eh
Sum of electronic and zero-point Energies -919.911748 Eh
Sum of electronic and thermal Energies -919.890808 Eh
Sum of electronic and thermal Enthalpies -919.889864 Eh
Sum of electronic and thermal Free Energies -919.965438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6154 1.2268 -0.0492 1.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7975 -109.7229 -124.6063 5.2919 3.2874 -3.6015

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