GENERAL INFO

Title: 000152950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -846.306231801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5392 3.5541 1.3500 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3412 -114.0205 -118.6683 11.2045 -15.0196 -0.7067

JOB |

Energies

Energy Value Units
SCF Done: -846.306228722 Eh
Zero-point correction 0.321303 Eh
Thermal correction to Energy 0.341512 Eh
Thermal correction to Enthalpy 0.342456 Eh
Thermal correction to Gibbs Free Energy 0.269331 Eh
Sum of electronic and zero-point Energies -845.984925 Eh
Sum of electronic and thermal Energies -845.964717 Eh
Sum of electronic and thermal Enthalpies -845.963773 Eh
Sum of electronic and thermal Free Energies -846.036898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5938 3.4488 -1.5794 3.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7469 -113.4984 -118.8674 -12.5896 -14.0684 0.6385

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