GENERAL INFO

Title: 000190020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 2
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: -812.745084809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1342 -2.1859 0.8520 2.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8176 -121.1156 -111.4101 2.8097 1.6976 -0.2869

JOB |

Energies

Energy Value Units
SCF Done: -812.744991839 Eh
Zero-point correction 0.390679 Eh
Thermal correction to Energy 0.411007 Eh
Thermal correction to Enthalpy 0.411952 Eh
Thermal correction to Gibbs Free Energy 0.342340 Eh
Sum of electronic and zero-point Energies -812.354313 Eh
Sum of electronic and thermal Energies -812.333984 Eh
Sum of electronic and thermal Enthalpies -812.333040 Eh
Sum of electronic and thermal Free Energies -812.402652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1455 1.4245 1.8568 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2401 -118.7977 -113.8314 3.6028 0.3576 -4.2255

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