GENERAL INFO

Title: 000143247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -468.831484156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7829 -0.1870 1.5240 1.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5189 -69.9607 -72.2325 -2.1176 4.1077 -3.6163

JOB |

Energies

Energy Value Units
SCF Done: -468.831459647 Eh
Zero-point correction 0.299035 Eh
Thermal correction to Energy 0.313356 Eh
Thermal correction to Enthalpy 0.314300 Eh
Thermal correction to Gibbs Free Energy 0.259758 Eh
Sum of electronic and zero-point Energies -468.532424 Eh
Sum of electronic and thermal Energies -468.518103 Eh
Sum of electronic and thermal Enthalpies -468.517159 Eh
Sum of electronic and thermal Free Energies -468.571701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7845 0.2592 -1.5122 1.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5114 -69.6222 -72.5966 2.3019 -3.9946 -3.4942

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