GENERAL INFO

Title: 000074414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42173
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: -502.112857894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1729 -1.1846 -0.0275 1.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5271 -69.1267 -74.7729 -5.0467 -0.1178 0.3248

JOB |

Energies

Energy Value Units
SCF Done: -502.112861752 Eh
Zero-point correction 0.221768 Eh
Thermal correction to Energy 0.232524 Eh
Thermal correction to Enthalpy 0.233468 Eh
Thermal correction to Gibbs Free Energy 0.185611 Eh
Sum of electronic and zero-point Energies -501.891094 Eh
Sum of electronic and thermal Energies -501.880338 Eh
Sum of electronic and thermal Enthalpies -501.879394 Eh
Sum of electronic and thermal Free Energies -501.927251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1766 1.1841 -0.0238 1.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4968 -69.1811 -74.7749 -5.0115 0.1003 -0.3046

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