GENERAL INFO

Title: 000051975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34200
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: -883.131908985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9272 2.8229 -3.9941 6.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0478 -113.3561 -123.0759 -12.7113 -8.2211 9.1488

JOB |

Energies

Energy Value Units
SCF Done: -883.131873677 Eh
Zero-point correction 0.305469 Eh
Thermal correction to Energy 0.324874 Eh
Thermal correction to Enthalpy 0.325818 Eh
Thermal correction to Gibbs Free Energy 0.254920 Eh
Sum of electronic and zero-point Energies -882.826405 Eh
Sum of electronic and thermal Energies -882.806999 Eh
Sum of electronic and thermal Enthalpies -882.806055 Eh
Sum of electronic and thermal Free Energies -882.876954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9212 2.5278 -4.1924 6.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4887 -111.1062 -124.9894 -12.9096 -6.2160 8.9025

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