GENERAL INFO

Title: 000014695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 2
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: -808.012387228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3031 -1.1251 -0.7305 1.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7857 -106.7631 -114.3359 0.1332 3.9880 4.1518

JOB |

Energies

Energy Value Units
SCF Done: -808.012358440 Eh
Zero-point correction 0.303125 Eh
Thermal correction to Energy 0.320919 Eh
Thermal correction to Enthalpy 0.321863 Eh
Thermal correction to Gibbs Free Energy 0.253938 Eh
Sum of electronic and zero-point Energies -807.709233 Eh
Sum of electronic and thermal Energies -807.691440 Eh
Sum of electronic and thermal Enthalpies -807.690495 Eh
Sum of electronic and thermal Free Energies -807.758421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3010 -1.3374 -0.1259 1.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2363 -104.9898 -116.3037 1.5954 2.9297 -0.5820

Report data Creative Commons License
This HTML file Creative Commons License