GENERAL INFO

Title: 000233239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.919208389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5200 -0.4973 2.4154 2.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0754 -104.6046 -107.8978 -3.1153 -6.8702 3.2518

JOB |

Energies

Energy Value Units
SCF Done: -769.919179657 Eh
Zero-point correction 0.297129 Eh
Thermal correction to Energy 0.313839 Eh
Thermal correction to Enthalpy 0.314783 Eh
Thermal correction to Gibbs Free Energy 0.252424 Eh
Sum of electronic and zero-point Energies -769.622051 Eh
Sum of electronic and thermal Energies -769.605341 Eh
Sum of electronic and thermal Enthalpies -769.604396 Eh
Sum of electronic and thermal Free Energies -769.666755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 0.0095 -2.7179 2.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0487 -104.8610 -110.3549 3.4135 -4.0669 -0.7650

Report data Creative Commons License
This HTML file Creative Commons License