GENERAL INFO

Title: 000285885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178952
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: -883.100839895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7011 2.9169 -1.5688 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5565 -113.4560 -114.3791 2.5222 5.9243 4.1586

JOB |

Energies

Energy Value Units
SCF Done: -883.100872075 Eh
Zero-point correction 0.303109 Eh
Thermal correction to Energy 0.322813 Eh
Thermal correction to Enthalpy 0.323757 Eh
Thermal correction to Gibbs Free Energy 0.253159 Eh
Sum of electronic and zero-point Energies -882.797763 Eh
Sum of electronic and thermal Energies -882.778059 Eh
Sum of electronic and thermal Enthalpies -882.777115 Eh
Sum of electronic and thermal Free Energies -882.847713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7518 -2.4233 2.2183 3.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5652 -111.1291 -118.3466 -2.4779 -1.4336 2.8241

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