GENERAL INFO

Title: 000221904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.242545262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6046 0.1751 1.2740 2.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6342 -74.6943 -79.6758 5.5875 2.0151 0.8276

JOB |

Energies

Energy Value Units
SCF Done: -577.242575349 Eh
Zero-point correction 0.224278 Eh
Thermal correction to Energy 0.236549 Eh
Thermal correction to Enthalpy 0.237493 Eh
Thermal correction to Gibbs Free Energy 0.183055 Eh
Sum of electronic and zero-point Energies -577.018298 Eh
Sum of electronic and thermal Energies -577.006026 Eh
Sum of electronic and thermal Enthalpies -577.005082 Eh
Sum of electronic and thermal Free Energies -577.059521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5874 0.5195 1.1998 2.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4336 -75.2852 -79.5284 5.4168 0.4635 -0.7149

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