GENERAL INFO

Title: 000243014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O
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: -581.818752313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5911 0.9103 -0.1846 1.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6836 -77.2051 -90.6296 4.0138 -0.7144 -0.9527

JOB |

Energies

Energy Value Units
SCF Done: -581.818751995 Eh
Zero-point correction 0.294758 Eh
Thermal correction to Energy 0.311006 Eh
Thermal correction to Enthalpy 0.311950 Eh
Thermal correction to Gibbs Free Energy 0.252210 Eh
Sum of electronic and zero-point Energies -581.523994 Eh
Sum of electronic and thermal Energies -581.507746 Eh
Sum of electronic and thermal Enthalpies -581.506802 Eh
Sum of electronic and thermal Free Energies -581.566542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6105 -0.8791 0.1655 1.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2812 -77.3843 -90.6587 -4.1703 0.6283 -0.7845

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