GENERAL INFO

Title: 000099861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63166
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: -577.207112762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5218 -0.5060 -0.1056 0.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7212 -68.5307 -80.0173 -2.7567 -3.7454 -0.4373

JOB |

Energies

Energy Value Units
SCF Done: -577.207110470 Eh
Zero-point correction 0.220661 Eh
Thermal correction to Energy 0.234800 Eh
Thermal correction to Enthalpy 0.235744 Eh
Thermal correction to Gibbs Free Energy 0.179709 Eh
Sum of electronic and zero-point Energies -576.986449 Eh
Sum of electronic and thermal Energies -576.972311 Eh
Sum of electronic and thermal Enthalpies -576.971367 Eh
Sum of electronic and thermal Free Energies -577.027402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4892 -0.5459 0.0466 0.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5565 -69.1465 -79.6319 3.1897 -3.7118 1.5198

Report data Creative Commons License
This HTML file Creative Commons License