GENERAL INFO

Title: 000249571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.331998713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9164 0.2889 -0.0367 1.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0653 -77.6700 -102.3115 4.7381 -0.8019 -2.3268

JOB |

Energies

Energy Value Units
SCF Done: -654.332003388 Eh
Zero-point correction 0.241572 Eh
Thermal correction to Energy 0.255291 Eh
Thermal correction to Enthalpy 0.256235 Eh
Thermal correction to Gibbs Free Energy 0.199716 Eh
Sum of electronic and zero-point Energies -654.090431 Eh
Sum of electronic and thermal Energies -654.076713 Eh
Sum of electronic and thermal Enthalpies -654.075769 Eh
Sum of electronic and thermal Free Energies -654.132288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9107 0.3274 0.0119 1.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5052 -77.2708 -102.5328 4.7877 0.0180 0.0487

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