GENERAL INFO

Title: 000023739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.280589293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9888 -1.2274 -0.1681 1.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9326 -76.3097 -78.4292 -1.8431 1.6469 1.2707

JOB |

Energies

Energy Value Units
SCF Done: -577.280586115 Eh
Zero-point correction 0.223537 Eh
Thermal correction to Energy 0.236420 Eh
Thermal correction to Enthalpy 0.237364 Eh
Thermal correction to Gibbs Free Energy 0.182385 Eh
Sum of electronic and zero-point Energies -577.057049 Eh
Sum of electronic and thermal Energies -577.044166 Eh
Sum of electronic and thermal Enthalpies -577.043222 Eh
Sum of electronic and thermal Free Energies -577.098201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9602 1.2545 -0.1292 1.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0746 -76.5056 -78.5395 -1.8502 -1.3879 -1.2743

Report data Creative Commons License
This HTML file Creative Commons License