GENERAL INFO

Title: 000171803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107873
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: -616.281190189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4565 -1.1782 -0.1576 1.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7235 -84.7809 -87.8794 -0.5128 2.8135 2.1553

JOB |

Energies

Energy Value Units
SCF Done: -616.281139662 Eh
Zero-point correction 0.235628 Eh
Thermal correction to Energy 0.249544 Eh
Thermal correction to Enthalpy 0.250488 Eh
Thermal correction to Gibbs Free Energy 0.193106 Eh
Sum of electronic and zero-point Energies -616.045511 Eh
Sum of electronic and thermal Energies -616.031595 Eh
Sum of electronic and thermal Enthalpies -616.030651 Eh
Sum of electronic and thermal Free Energies -616.088034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5226 1.0699 0.4513 1.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5703 -83.8611 -89.1433 0.5061 -2.5952 0.2731

Report data Creative Commons License
This HTML file Creative Commons License