GENERAL INFO

Title: 000253383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.922133130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3593 -0.2988 -0.6192 3.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7035 -97.1589 -107.0665 -15.0045 7.5453 -1.1925

JOB |

Energies

Energy Value Units
SCF Done: -769.922134998 Eh
Zero-point correction 0.298269 Eh
Thermal correction to Energy 0.314606 Eh
Thermal correction to Enthalpy 0.315551 Eh
Thermal correction to Gibbs Free Energy 0.254540 Eh
Sum of electronic and zero-point Energies -769.623866 Eh
Sum of electronic and thermal Energies -769.607529 Eh
Sum of electronic and thermal Enthalpies -769.606584 Eh
Sum of electronic and thermal Free Energies -769.667595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3619 -0.2384 -0.6313 3.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9600 -97.8047 -107.0921 -15.3020 7.7552 -1.0867

Report data Creative Commons License
This HTML file Creative Commons License