GENERAL INFO

Title: 000223505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O
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: -616.287773249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0592 -1.0006 0.5450 1.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8024 -83.6220 -83.1692 1.2149 -2.6236 -2.7527

JOB |

Energies

Energy Value Units
SCF Done: -616.287757772 Eh
Zero-point correction 0.236713 Eh
Thermal correction to Energy 0.250225 Eh
Thermal correction to Enthalpy 0.251169 Eh
Thermal correction to Gibbs Free Energy 0.194793 Eh
Sum of electronic and zero-point Energies -616.051044 Eh
Sum of electronic and thermal Energies -616.037533 Eh
Sum of electronic and thermal Enthalpies -616.036589 Eh
Sum of electronic and thermal Free Energies -616.092965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1924 1.0254 -0.4620 1.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0990 -80.2882 -86.1779 2.1264 0.7748 -0.7634

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