GENERAL INFO

Title: 000094156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -654.340423682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4758 1.8876 0.2938 1.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6947 -86.8078 -95.5041 0.3651 0.9789 -3.2459

JOB |

Energies

Energy Value Units
SCF Done: -654.340427015 Eh
Zero-point correction 0.245384 Eh
Thermal correction to Energy 0.257993 Eh
Thermal correction to Enthalpy 0.258937 Eh
Thermal correction to Gibbs Free Energy 0.205183 Eh
Sum of electronic and zero-point Energies -654.095043 Eh
Sum of electronic and thermal Energies -654.082434 Eh
Sum of electronic and thermal Enthalpies -654.081490 Eh
Sum of electronic and thermal Free Energies -654.135244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4750 1.8812 0.3332 1.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6868 -86.7932 -95.6382 0.3453 0.9656 -3.0807

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