GENERAL INFO

Title: 000246688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151522
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: -502.129840045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7494 -0.4256 0.0563 0.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6258 -67.2257 -74.8690 5.1826 -0.0281 -0.1122

JOB |

Energies

Energy Value Units
SCF Done: -502.129921276 Eh
Zero-point correction 0.221156 Eh
Thermal correction to Energy 0.232099 Eh
Thermal correction to Enthalpy 0.233043 Eh
Thermal correction to Gibbs Free Energy 0.185294 Eh
Sum of electronic and zero-point Energies -501.908765 Eh
Sum of electronic and thermal Energies -501.897822 Eh
Sum of electronic and thermal Enthalpies -501.896878 Eh
Sum of electronic and thermal Free Energies -501.944627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7781 -0.3705 0.0519 0.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3119 -66.4682 -74.8699 5.3832 0.0021 -0.0635

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