GENERAL INFO

Title: 000183244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1034.36281417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9174 3.7661 2.5704 4.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5771 -114.6544 -133.1390 23.3926 13.3458 -9.0788

JOB |

Energies

Energy Value Units
SCF Done: -1034.36280139 Eh
Zero-point correction 0.322470 Eh
Thermal correction to Energy 0.343287 Eh
Thermal correction to Enthalpy 0.344231 Eh
Thermal correction to Gibbs Free Energy 0.270161 Eh
Sum of electronic and zero-point Energies -1034.040331 Eh
Sum of electronic and thermal Energies -1034.019514 Eh
Sum of electronic and thermal Enthalpies -1034.018570 Eh
Sum of electronic and thermal Free Energies -1034.092640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7302 3.7862 -2.6716 4.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3581 -116.5722 -133.9997 -23.9118 13.5180 9.9881

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