GENERAL INFO

Title: 000095377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -616.280060807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2370 -1.0548 -0.4101 1.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6450 -87.3298 -84.2690 -0.2679 3.8577 0.3285

JOB |

Energies

Energy Value Units
SCF Done: -616.280022631 Eh
Zero-point correction 0.236505 Eh
Thermal correction to Energy 0.249320 Eh
Thermal correction to Enthalpy 0.250264 Eh
Thermal correction to Gibbs Free Energy 0.195313 Eh
Sum of electronic and zero-point Energies -616.043518 Eh
Sum of electronic and thermal Energies -616.030703 Eh
Sum of electronic and thermal Enthalpies -616.029759 Eh
Sum of electronic and thermal Free Energies -616.084710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3252 -0.8720 -0.5434 1.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0251 -87.1725 -84.9110 -1.6042 2.9067 -0.4270

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