GENERAL INFO

Title: 000033938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 1
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: -655.529428758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3215 0.5403 -0.6044 1.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2237 -92.5616 -92.9954 -2.0535 -5.6908 2.4707

JOB |

Energies

Energy Value Units
SCF Done: -655.529416326 Eh
Zero-point correction 0.264648 Eh
Thermal correction to Energy 0.279088 Eh
Thermal correction to Enthalpy 0.280032 Eh
Thermal correction to Gibbs Free Energy 0.223213 Eh
Sum of electronic and zero-point Energies -655.264768 Eh
Sum of electronic and thermal Energies -655.250329 Eh
Sum of electronic and thermal Enthalpies -655.249384 Eh
Sum of electronic and thermal Free Energies -655.306203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3466 0.4944 -0.5888 1.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6837 -92.1651 -94.0145 -2.6473 -4.8222 2.1699

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