GENERAL INFO

Title: 000130343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66678
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: -655.500794119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6542 3.3088 0.3764 4.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0986 -89.9280 -101.9943 18.8475 1.7209 0.2532

JOB |

Energies

Energy Value Units
SCF Done: -655.500835181 Eh
Zero-point correction 0.260982 Eh
Thermal correction to Energy 0.277356 Eh
Thermal correction to Enthalpy 0.278300 Eh
Thermal correction to Gibbs Free Energy 0.214562 Eh
Sum of electronic and zero-point Energies -655.239853 Eh
Sum of electronic and thermal Energies -655.223479 Eh
Sum of electronic and thermal Enthalpies -655.222535 Eh
Sum of electronic and thermal Free Energies -655.286273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6378 3.3429 0.0572 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0264 -90.3727 -101.9407 18.4480 0.3859 -0.2210

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