GENERAL INFO

Title: 000087632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.399491785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4337 1.6699 -0.9598 1.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3591 -72.2215 -66.5214 -11.6892 4.9205 0.7032

JOB |

Energies

Energy Value Units
SCF Done: -466.399484435 Eh
Zero-point correction 0.254341 Eh
Thermal correction to Energy 0.268814 Eh
Thermal correction to Enthalpy 0.269759 Eh
Thermal correction to Gibbs Free Energy 0.210699 Eh
Sum of electronic and zero-point Energies -466.145143 Eh
Sum of electronic and thermal Energies -466.130670 Eh
Sum of electronic and thermal Enthalpies -466.129726 Eh
Sum of electronic and thermal Free Energies -466.188786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4252 1.9071 0.2815 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3229 -72.0819 -66.8070 12.7957 0.2921 1.3949

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