GENERAL INFO

Title: 000233931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138380
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: -580.622543379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6731 -0.8529 0.0015 1.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0382 -75.0212 -88.1201 1.4889 0.0229 -0.0492

JOB |

Energies

Energy Value Units
SCF Done: -580.622540940 Eh
Zero-point correction 0.275122 Eh
Thermal correction to Energy 0.288417 Eh
Thermal correction to Enthalpy 0.289361 Eh
Thermal correction to Gibbs Free Energy 0.236691 Eh
Sum of electronic and zero-point Energies -580.347419 Eh
Sum of electronic and thermal Energies -580.334124 Eh
Sum of electronic and thermal Enthalpies -580.333180 Eh
Sum of electronic and thermal Free Energies -580.385850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6798 0.8397 0.0003 1.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6973 -75.0199 -88.1203 1.6558 -0.0013 0.0012

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