GENERAL INFO

Title: 000251313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O
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: -580.625261242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2813 1.2020 -0.9655 1.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4978 -84.7008 -88.3922 -4.0345 3.6361 6.1027

JOB |

Energies

Energy Value Units
SCF Done: -580.625362133 Eh
Zero-point correction 0.277940 Eh
Thermal correction to Energy 0.291100 Eh
Thermal correction to Enthalpy 0.292045 Eh
Thermal correction to Gibbs Free Energy 0.238809 Eh
Sum of electronic and zero-point Energies -580.347422 Eh
Sum of electronic and thermal Energies -580.334262 Eh
Sum of electronic and thermal Enthalpies -580.333317 Eh
Sum of electronic and thermal Free Energies -580.386553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2356 -1.2953 0.8504 1.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1375 -86.0226 -87.3307 3.9505 -2.8628 6.4857

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