GENERAL INFO

Title: 000250510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O
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: -502.072722750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4808 -0.4533 1.4340 1.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5834 -74.1728 -65.9218 -0.9181 -0.8591 -1.8777

JOB |

Energies

Energy Value Units
SCF Done: -502.072719583 Eh
Zero-point correction 0.217684 Eh
Thermal correction to Energy 0.230043 Eh
Thermal correction to Enthalpy 0.230987 Eh
Thermal correction to Gibbs Free Energy 0.176895 Eh
Sum of electronic and zero-point Energies -501.855036 Eh
Sum of electronic and thermal Energies -501.842677 Eh
Sum of electronic and thermal Enthalpies -501.841733 Eh
Sum of electronic and thermal Free Energies -501.895825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3894 -1.5024 0.2897 1.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6519 -65.6109 -74.6478 -0.4033 -0.5543 -0.6749

Report data Creative Commons License
This HTML file Creative Commons License