GENERAL INFO

Title: 000277921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.062101655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7135 1.3268 -0.2445 3.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7679 -74.9347 -77.8964 -8.1538 -1.4009 0.5741

JOB |

Energies

Energy Value Units
SCF Done: -576.062101450 Eh
Zero-point correction 0.202155 Eh
Thermal correction to Energy 0.213774 Eh
Thermal correction to Enthalpy 0.214718 Eh
Thermal correction to Gibbs Free Energy 0.163055 Eh
Sum of electronic and zero-point Energies -575.859947 Eh
Sum of electronic and thermal Energies -575.848327 Eh
Sum of electronic and thermal Enthalpies -575.847383 Eh
Sum of electronic and thermal Free Energies -575.899047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7005 -1.3517 -0.2520 3.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7990 -75.1353 -77.8850 -8.2296 1.4389 -0.5431

Report data Creative Commons License
This HTML file Creative Commons License