GENERAL INFO

Title: 000107388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
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: -500.913738066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6516 2.8544 0.0609 4.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3160 -66.5695 -75.1084 -11.4848 -0.2666 -0.1449

JOB |

Energies

Energy Value Units
SCF Done: -500.913737436 Eh
Zero-point correction 0.194702 Eh
Thermal correction to Energy 0.207035 Eh
Thermal correction to Enthalpy 0.207980 Eh
Thermal correction to Gibbs Free Energy 0.154181 Eh
Sum of electronic and zero-point Energies -500.719035 Eh
Sum of electronic and thermal Energies -500.706702 Eh
Sum of electronic and thermal Enthalpies -500.705758 Eh
Sum of electronic and thermal Free Energies -500.759556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6409 -2.8687 0.0029 4.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9680 -66.8562 -75.1015 -11.5189 -0.0158 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License