GENERAL INFO

Title: 000121728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 2
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: -730.651612318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2596 -2.7795 -1.0798 3.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1709 -84.8259 -100.4130 0.6203 1.7452 4.2318

JOB |

Energies

Energy Value Units
SCF Done: -730.651646607 Eh
Zero-point correction 0.268973 Eh
Thermal correction to Energy 0.284816 Eh
Thermal correction to Enthalpy 0.285760 Eh
Thermal correction to Gibbs Free Energy 0.223669 Eh
Sum of electronic and zero-point Energies -730.382673 Eh
Sum of electronic and thermal Energies -730.366831 Eh
Sum of electronic and thermal Enthalpies -730.365887 Eh
Sum of electronic and thermal Free Energies -730.427978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3856 2.6981 1.1301 3.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0755 -85.4437 -100.2963 -0.2739 -1.4683 4.4360

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