GENERAL INFO

Title: 000231762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139798
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: -502.097176320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5504 0.3582 -0.5623 1.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0778 -60.9464 -74.3633 -1.0388 0.8811 -3.2583

JOB |

Energies

Energy Value Units
SCF Done: -502.097166167 Eh
Zero-point correction 0.216744 Eh
Thermal correction to Energy 0.228668 Eh
Thermal correction to Enthalpy 0.229612 Eh
Thermal correction to Gibbs Free Energy 0.178497 Eh
Sum of electronic and zero-point Energies -501.880422 Eh
Sum of electronic and thermal Energies -501.868499 Eh
Sum of electronic and thermal Enthalpies -501.867554 Eh
Sum of electronic and thermal Free Energies -501.918669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5328 0.4377 -0.5549 1.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0472 -60.8295 -74.3908 -0.5523 0.6990 -3.3004

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