GENERAL INFO

Title: 000257959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161373
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: -502.082055561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0568 1.4385 0.1103 1.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5461 -65.8709 -77.1486 -3.1867 -0.5434 1.0941

JOB |

Energies

Energy Value Units
SCF Done: -502.082084476 Eh
Zero-point correction 0.215974 Eh
Thermal correction to Energy 0.228382 Eh
Thermal correction to Enthalpy 0.229326 Eh
Thermal correction to Gibbs Free Energy 0.175999 Eh
Sum of electronic and zero-point Energies -501.866110 Eh
Sum of electronic and thermal Energies -501.853703 Eh
Sum of electronic and thermal Enthalpies -501.852759 Eh
Sum of electronic and thermal Free Energies -501.906086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 1.4439 0.0040 1.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3113 -65.9930 -77.2570 -3.1211 0.0014 -0.0039

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