GENERAL INFO

Title: 000185681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110952
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: -577.274588870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7967 -0.6180 -0.5271 1.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9443 -71.2382 -77.4518 3.4411 3.7530 -2.6691

JOB |

Energies

Energy Value Units
SCF Done: -577.274558161 Eh
Zero-point correction 0.222319 Eh
Thermal correction to Energy 0.235442 Eh
Thermal correction to Enthalpy 0.236386 Eh
Thermal correction to Gibbs Free Energy 0.183642 Eh
Sum of electronic and zero-point Energies -577.052239 Eh
Sum of electronic and thermal Energies -577.039117 Eh
Sum of electronic and thermal Enthalpies -577.038172 Eh
Sum of electronic and thermal Free Energies -577.090916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7809 -0.5792 -0.5911 1.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5804 -70.8759 -77.9020 3.1251 3.9277 -2.0871

Report data Creative Commons License
This HTML file Creative Commons License