GENERAL INFO

Title: 000260970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.717060361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0947 0.0526 1.3485 1.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8314 -94.3466 -106.2679 2.1028 7.2142 -5.4247

JOB |

Energies

Energy Value Units
SCF Done: -730.717067736 Eh
Zero-point correction 0.269001 Eh
Thermal correction to Energy 0.285118 Eh
Thermal correction to Enthalpy 0.286062 Eh
Thermal correction to Gibbs Free Energy 0.221716 Eh
Sum of electronic and zero-point Energies -730.448066 Eh
Sum of electronic and thermal Energies -730.431950 Eh
Sum of electronic and thermal Enthalpies -730.431006 Eh
Sum of electronic and thermal Free Energies -730.495352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0958 0.7688 -1.1087 1.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7431 -93.3342 -107.2937 2.6947 -6.6490 4.1275

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