GENERAL INFO

Title: 000007128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3051
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: -577.210612333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3249 -1.7193 -1.4114 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8274 -70.0140 -82.1247 4.7642 3.1762 -2.4576

JOB |

Energies

Energy Value Units
SCF Done: -577.210608867 Eh
Zero-point correction 0.221083 Eh
Thermal correction to Energy 0.235064 Eh
Thermal correction to Enthalpy 0.236009 Eh
Thermal correction to Gibbs Free Energy 0.180308 Eh
Sum of electronic and zero-point Energies -576.989526 Eh
Sum of electronic and thermal Energies -576.975545 Eh
Sum of electronic and thermal Enthalpies -576.974600 Eh
Sum of electronic and thermal Free Energies -577.030301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2878 -1.7616 1.3936 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0726 -69.2301 -82.6177 -5.1770 2.5705 2.3514

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