GENERAL INFO

Title: 000096532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 2
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: -654.501996230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6240 0.6223 -0.5484 3.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9525 -81.8587 -89.6402 -1.0978 -1.6009 2.3944

JOB |

Energies

Energy Value Units
SCF Done: -654.501968277 Eh
Zero-point correction 0.253840 Eh
Thermal correction to Energy 0.269731 Eh
Thermal correction to Enthalpy 0.270675 Eh
Thermal correction to Gibbs Free Energy 0.209574 Eh
Sum of electronic and zero-point Energies -654.248128 Eh
Sum of electronic and thermal Energies -654.232237 Eh
Sum of electronic and thermal Enthalpies -654.231293 Eh
Sum of electronic and thermal Free Energies -654.292395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4535 3.3972 0.4148 3.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2700 -84.6082 -89.9079 0.5863 -2.4547 0.0043

Report data Creative Commons License
This HTML file Creative Commons License