GENERAL INFO

Title: 000221639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -577.247451754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6033 0.3577 1.9972 2.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3812 -76.1332 -79.4608 0.0459 -1.6892 -0.3826

JOB |

Energies

Energy Value Units
SCF Done: -577.247459636 Eh
Zero-point correction 0.224088 Eh
Thermal correction to Energy 0.236339 Eh
Thermal correction to Enthalpy 0.237284 Eh
Thermal correction to Gibbs Free Energy 0.183891 Eh
Sum of electronic and zero-point Energies -577.023371 Eh
Sum of electronic and thermal Energies -577.011120 Eh
Sum of electronic and thermal Enthalpies -577.010176 Eh
Sum of electronic and thermal Free Energies -577.063568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5668 0.1699 -2.0326 2.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7406 -76.0608 -79.1323 0.5839 -1.3123 -0.1618

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