GENERAL INFO

Title: 000061647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.744808720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2552 2.8456 1.0753 6.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8347 -90.1048 -80.5271 12.6053 5.8669 -0.7205

JOB |

Energies

Energy Value Units
SCF Done: -581.744805226 Eh
Zero-point correction 0.292472 Eh
Thermal correction to Energy 0.309661 Eh
Thermal correction to Enthalpy 0.310606 Eh
Thermal correction to Gibbs Free Energy 0.243285 Eh
Sum of electronic and zero-point Energies -581.452333 Eh
Sum of electronic and thermal Energies -581.435144 Eh
Sum of electronic and thermal Enthalpies -581.434200 Eh
Sum of electronic and thermal Free Energies -581.501521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0418 -3.1853 1.1423 6.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8199 -91.5952 -80.6127 14.5722 -6.2839 1.3341

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