GENERAL INFO

Title: 000276473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177540
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: -883.085469343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8306 0.7832 1.3699 1.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1943 -111.1614 -117.3367 2.5312 2.0485 -0.0527

JOB |

Energies

Energy Value Units
SCF Done: -883.085515480 Eh
Zero-point correction 0.307368 Eh
Thermal correction to Energy 0.325799 Eh
Thermal correction to Enthalpy 0.326743 Eh
Thermal correction to Gibbs Free Energy 0.259662 Eh
Sum of electronic and zero-point Energies -882.778147 Eh
Sum of electronic and thermal Energies -882.759717 Eh
Sum of electronic and thermal Enthalpies -882.758773 Eh
Sum of electronic and thermal Free Energies -882.825853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9078 -0.7541 1.3372 1.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8555 -110.6940 -117.2795 3.0968 -2.2233 0.0252

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