GENERAL INFO

Title: 000077811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 1
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: -502.124691441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2264 2.9943 -0.0699 3.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8469 -73.3140 -74.4808 -4.9641 -0.3044 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -502.124693840 Eh
Zero-point correction 0.217717 Eh
Thermal correction to Energy 0.229636 Eh
Thermal correction to Enthalpy 0.230580 Eh
Thermal correction to Gibbs Free Energy 0.178056 Eh
Sum of electronic and zero-point Energies -501.906977 Eh
Sum of electronic and thermal Energies -501.895058 Eh
Sum of electronic and thermal Enthalpies -501.894114 Eh
Sum of electronic and thermal Free Energies -501.946638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2087 -3.0075 0.0670 3.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2999 -73.6379 -74.4797 4.6661 0.3398 0.0142

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