GENERAL INFO

Title: 000240331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3
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: -883.082428889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4410 0.1724 3.3314 4.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9595 -117.0863 -123.3394 -2.8705 -0.2345 0.0974

JOB |

Energies

Energy Value Units
SCF Done: -883.082393065 Eh
Zero-point correction 0.305266 Eh
Thermal correction to Energy 0.323037 Eh
Thermal correction to Enthalpy 0.323981 Eh
Thermal correction to Gibbs Free Energy 0.259638 Eh
Sum of electronic and zero-point Energies -882.777127 Eh
Sum of electronic and thermal Energies -882.759356 Eh
Sum of electronic and thermal Enthalpies -882.758412 Eh
Sum of electronic and thermal Free Energies -882.822755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1442 2.9981 -1.8714 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2777 -120.9678 -119.2682 -1.2799 2.3723 2.6300

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