GENERAL INFO

Title: 000284601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.226638792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0777 1.2991 -0.2755 2.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6731 -79.9827 -76.8923 -0.2518 0.7446 2.0582

JOB |

Energies

Energy Value Units
SCF Done: -577.226635718 Eh
Zero-point correction 0.222947 Eh
Thermal correction to Energy 0.235195 Eh
Thermal correction to Enthalpy 0.236139 Eh
Thermal correction to Gibbs Free Energy 0.184997 Eh
Sum of electronic and zero-point Energies -577.003688 Eh
Sum of electronic and thermal Energies -576.991441 Eh
Sum of electronic and thermal Enthalpies -576.990497 Eh
Sum of electronic and thermal Free Energies -577.041639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0885 1.3029 -0.1551 2.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5648 -80.6068 -76.4272 -0.4766 0.5403 1.5406

Report data Creative Commons License
This HTML file Creative Commons License