GENERAL INFO

Title: 000289597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O3
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: -845.056983937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2680 2.1079 -1.9532 3.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2445 -126.0597 -105.0602 -1.9011 2.4671 9.9896

JOB |

Energies

Energy Value Units
SCF Done: -845.056965016 Eh
Zero-point correction 0.303823 Eh
Thermal correction to Energy 0.319826 Eh
Thermal correction to Enthalpy 0.320770 Eh
Thermal correction to Gibbs Free Energy 0.260116 Eh
Sum of electronic and zero-point Energies -844.753142 Eh
Sum of electronic and thermal Energies -844.737139 Eh
Sum of electronic and thermal Enthalpies -844.736195 Eh
Sum of electronic and thermal Free Energies -844.796849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2859 -1.9091 -2.1373 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5047 -123.9860 -107.2193 -1.2846 -2.2685 -11.8388

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