GENERAL INFO

Title: 000130118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 3
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: -845.082918235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9840 -0.4557 1.0328 7.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3562 -99.6540 -111.4562 -7.5619 -10.9213 0.4249

JOB |

Energies

Energy Value Units
SCF Done: -845.082911721 Eh
Zero-point correction 0.300651 Eh
Thermal correction to Energy 0.319006 Eh
Thermal correction to Enthalpy 0.319950 Eh
Thermal correction to Gibbs Free Energy 0.254528 Eh
Sum of electronic and zero-point Energies -844.782261 Eh
Sum of electronic and thermal Energies -844.763906 Eh
Sum of electronic and thermal Enthalpies -844.762961 Eh
Sum of electronic and thermal Free Energies -844.828384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9848 0.4766 1.0175 7.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9184 -99.7507 -111.6917 -8.1590 10.3110 -0.1600

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