GENERAL INFO

Title: 000135113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.498970726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0320 -0.2520 0.2209 0.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1290 -84.2184 -86.2011 2.5985 -0.9042 -0.1718

JOB |

Energies

Energy Value Units
SCF Done: -616.498958973 Eh
Zero-point correction 0.250288 Eh
Thermal correction to Energy 0.264269 Eh
Thermal correction to Enthalpy 0.265213 Eh
Thermal correction to Gibbs Free Energy 0.210107 Eh
Sum of electronic and zero-point Energies -616.248671 Eh
Sum of electronic and thermal Energies -616.234690 Eh
Sum of electronic and thermal Enthalpies -616.233746 Eh
Sum of electronic and thermal Free Energies -616.288852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 -0.2524 -0.2201 0.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1256 -84.2907 -86.1318 -2.4900 -1.2026 0.2186

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