GENERAL INFO

Title: 000276047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172904
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: -656.931845049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6489 0.7332 1.0561 1.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2776 -92.3189 -93.3448 -1.4136 2.5759 -1.9458

JOB |

Energies

Energy Value Units
SCF Done: -656.931738984 Eh
Zero-point correction 0.302953 Eh
Thermal correction to Energy 0.318287 Eh
Thermal correction to Enthalpy 0.319232 Eh
Thermal correction to Gibbs Free Energy 0.257703 Eh
Sum of electronic and zero-point Energies -656.628786 Eh
Sum of electronic and thermal Energies -656.613452 Eh
Sum of electronic and thermal Enthalpies -656.612507 Eh
Sum of electronic and thermal Free Energies -656.674036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6091 -1.2991 -0.1250 1.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3760 -94.7074 -91.1705 1.6058 -2.1491 -0.7179

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