GENERAL INFO

Title: 000041122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27614
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: -577.262331563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5897 3.1409 1.2657 3.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3419 -70.5591 -81.8215 -10.1983 6.2878 -1.3581

JOB |

Energies

Energy Value Units
SCF Done: -577.262336174 Eh
Zero-point correction 0.220997 Eh
Thermal correction to Energy 0.234660 Eh
Thermal correction to Enthalpy 0.235604 Eh
Thermal correction to Gibbs Free Energy 0.180782 Eh
Sum of electronic and zero-point Energies -577.041339 Eh
Sum of electronic and thermal Energies -577.027677 Eh
Sum of electronic and thermal Enthalpies -577.026732 Eh
Sum of electronic and thermal Free Energies -577.081554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5534 -3.1296 1.3367 3.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2354 -71.0029 -82.0135 -10.9569 -5.9280 0.9956

Report data Creative Commons License
This HTML file Creative Commons License