GENERAL INFO

Title: 000220040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.945179047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8569 -1.8026 0.2059 2.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3425 -94.3696 -89.0561 9.7979 2.1738 -4.8773

JOB |

Energies

Energy Value Units
SCF Done: -656.945233620 Eh
Zero-point correction 0.300259 Eh
Thermal correction to Energy 0.317132 Eh
Thermal correction to Enthalpy 0.318076 Eh
Thermal correction to Gibbs Free Energy 0.254992 Eh
Sum of electronic and zero-point Energies -656.644974 Eh
Sum of electronic and thermal Energies -656.628102 Eh
Sum of electronic and thermal Enthalpies -656.627157 Eh
Sum of electronic and thermal Free Energies -656.690242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8809 0.8685 -1.5796 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6401 -94.8154 -87.3162 -7.3724 6.5052 3.4168

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