GENERAL INFO

Title: 000294527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.489725860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 -1.7001 0.2610 1.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3036 -86.2368 -91.5399 -0.1826 1.9799 2.7354

JOB |

Energies

Energy Value Units
SCF Done: -654.489731735 Eh
Zero-point correction 0.253290 Eh
Thermal correction to Energy 0.268677 Eh
Thermal correction to Enthalpy 0.269621 Eh
Thermal correction to Gibbs Free Energy 0.209282 Eh
Sum of electronic and zero-point Energies -654.236442 Eh
Sum of electronic and thermal Energies -654.221055 Eh
Sum of electronic and thermal Enthalpies -654.220110 Eh
Sum of electronic and thermal Free Energies -654.280450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0472 1.7071 -0.2038 1.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1260 -85.8849 -91.5489 -0.0489 0.0046 2.9305

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