GENERAL INFO

Title: 000261942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168819
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: -656.938062984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4606 -1.0913 -4.4912 4.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8068 -95.6419 -95.1318 3.1058 4.5428 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -656.938070390 Eh
Zero-point correction 0.299184 Eh
Thermal correction to Energy 0.316283 Eh
Thermal correction to Enthalpy 0.317227 Eh
Thermal correction to Gibbs Free Energy 0.253437 Eh
Sum of electronic and zero-point Energies -656.638887 Eh
Sum of electronic and thermal Energies -656.621788 Eh
Sum of electronic and thermal Enthalpies -656.620844 Eh
Sum of electronic and thermal Free Energies -656.684634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7745 4.5759 0.1948 4.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1576 -96.2168 -95.7027 3.7888 1.9381 -0.8427

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