GENERAL INFO

Title: 000219276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.842499888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8212 0.3918 -1.4425 3.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1855 -76.5262 -82.4836 -6.6074 -3.0323 -2.7044

JOB |

Energies

Energy Value Units
SCF Done: -580.842452202 Eh
Zero-point correction 0.286469 Eh
Thermal correction to Energy 0.303226 Eh
Thermal correction to Enthalpy 0.304170 Eh
Thermal correction to Gibbs Free Energy 0.239838 Eh
Sum of electronic and zero-point Energies -580.555983 Eh
Sum of electronic and thermal Energies -580.539227 Eh
Sum of electronic and thermal Enthalpies -580.538282 Eh
Sum of electronic and thermal Free Energies -580.602614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7532 -0.0688 -1.6150 3.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6998 -74.8719 -83.0939 -3.8466 2.1311 1.6963

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