GENERAL INFO

Title: 000118492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.284455638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8807 -1.7243 0.1260 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2227 -76.9049 -79.4256 4.2517 0.1435 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -577.284445910 Eh
Zero-point correction 0.221882 Eh
Thermal correction to Energy 0.234915 Eh
Thermal correction to Enthalpy 0.235860 Eh
Thermal correction to Gibbs Free Energy 0.181739 Eh
Sum of electronic and zero-point Energies -577.062564 Eh
Sum of electronic and thermal Energies -577.049531 Eh
Sum of electronic and thermal Enthalpies -577.048586 Eh
Sum of electronic and thermal Free Energies -577.102707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8264 -1.7544 0.0595 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8002 -77.1381 -79.4129 3.5601 0.2946 -0.1431

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