GENERAL INFO

Title: 000226928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.783078841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -1.8736 0.0675 1.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2248 -92.4531 -92.3385 -1.4053 0.3648 0.1881

JOB |

Energies

Energy Value Units
SCF Done: -655.783079427 Eh
Zero-point correction 0.278269 Eh
Thermal correction to Energy 0.294023 Eh
Thermal correction to Enthalpy 0.294967 Eh
Thermal correction to Gibbs Free Energy 0.232328 Eh
Sum of electronic and zero-point Energies -655.504811 Eh
Sum of electronic and thermal Energies -655.489056 Eh
Sum of electronic and thermal Enthalpies -655.488112 Eh
Sum of electronic and thermal Free Energies -655.550751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 1.8731 0.0782 1.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2557 -92.3871 -92.3389 -1.9544 -0.4271 -0.1787

Report data Creative Commons License
This HTML file Creative Commons License