GENERAL INFO

Title: 000215102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2
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: -731.869700670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2698 0.0122 0.9970 3.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0662 -107.2930 -104.4108 -3.4045 -3.1928 5.6084

JOB |

Energies

Energy Value Units
SCF Done: -731.869641102 Eh
Zero-point correction 0.292315 Eh
Thermal correction to Energy 0.308302 Eh
Thermal correction to Enthalpy 0.309247 Eh
Thermal correction to Gibbs Free Energy 0.246818 Eh
Sum of electronic and zero-point Energies -731.577326 Eh
Sum of electronic and thermal Energies -731.561339 Eh
Sum of electronic and thermal Enthalpies -731.560394 Eh
Sum of electronic and thermal Free Energies -731.622823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2563 -0.3125 0.9914 3.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0598 -111.1476 -100.9313 -1.7167 -4.7782 2.0359

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