GENERAL INFO

Title: 000158674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 3
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: -883.094831202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1276 1.7821 -0.3716 2.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7863 -103.9918 -114.9420 3.1722 -1.2351 1.0499

JOB |

Energies

Energy Value Units
SCF Done: -883.094801488 Eh
Zero-point correction 0.307006 Eh
Thermal correction to Energy 0.325553 Eh
Thermal correction to Enthalpy 0.326497 Eh
Thermal correction to Gibbs Free Energy 0.258566 Eh
Sum of electronic and zero-point Energies -882.787795 Eh
Sum of electronic and thermal Energies -882.769249 Eh
Sum of electronic and thermal Enthalpies -882.768304 Eh
Sum of electronic and thermal Free Energies -882.836235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7649 1.2035 0.1460 2.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6435 -109.0382 -113.8666 -5.5448 0.2644 -2.6165

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