GENERAL INFO

Title: 000252580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159103
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: -502.086665980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5693 -1.3291 -0.3784 1.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6398 -67.5811 -76.6587 -7.1572 -1.0664 2.9328

JOB |

Energies

Energy Value Units
SCF Done: -502.086656967 Eh
Zero-point correction 0.218104 Eh
Thermal correction to Energy 0.230553 Eh
Thermal correction to Enthalpy 0.231497 Eh
Thermal correction to Gibbs Free Energy 0.178711 Eh
Sum of electronic and zero-point Energies -501.868553 Eh
Sum of electronic and thermal Energies -501.856104 Eh
Sum of electronic and thermal Enthalpies -501.855160 Eh
Sum of electronic and thermal Free Energies -501.907946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 1.3651 0.1648 1.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4412 -67.1189 -77.4131 -6.9199 -1.7964 1.0507

Report data Creative Commons License
This HTML file Creative Commons License