GENERAL INFO

Title: 000246767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151457
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: -502.100879714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1278 -0.8849 -0.2278 1.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4987 -72.6796 -73.5534 -1.1445 -0.5494 -0.9541

JOB |

Energies

Energy Value Units
SCF Done: -502.100912688 Eh
Zero-point correction 0.217124 Eh
Thermal correction to Energy 0.229704 Eh
Thermal correction to Enthalpy 0.230649 Eh
Thermal correction to Gibbs Free Energy 0.178684 Eh
Sum of electronic and zero-point Energies -501.883789 Eh
Sum of electronic and thermal Energies -501.871208 Eh
Sum of electronic and thermal Enthalpies -501.870264 Eh
Sum of electronic and thermal Free Energies -501.922228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0639 -0.9084 0.3880 1.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3783 -72.4041 -73.8884 0.2465 -0.4888 0.8332

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