GENERAL INFO

Title: 000066394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -885.510483262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4746 2.1242 -1.9260 3.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9075 -118.4936 -120.9192 -9.6678 -6.9930 -1.9329

JOB |

Energies

Energy Value Units
SCF Done: -885.510481069 Eh
Zero-point correction 0.355135 Eh
Thermal correction to Energy 0.373014 Eh
Thermal correction to Enthalpy 0.373958 Eh
Thermal correction to Gibbs Free Energy 0.310784 Eh
Sum of electronic and zero-point Energies -885.155346 Eh
Sum of electronic and thermal Energies -885.137467 Eh
Sum of electronic and thermal Enthalpies -885.136523 Eh
Sum of electronic and thermal Free Energies -885.199697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4727 -2.1362 -1.9141 3.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3422 -118.4476 -120.8641 -9.9107 6.8957 1.8930

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