GENERAL INFO

Title: 000158573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 O 3
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: -892.655037469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2106 -0.6398 -0.0544 6.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4685 -123.2437 -126.6098 4.7879 3.2376 2.2423

JOB |

Energies

Energy Value Units
SCF Done: -892.654953810 Eh
Zero-point correction 0.481633 Eh
Thermal correction to Energy 0.506926 Eh
Thermal correction to Enthalpy 0.507870 Eh
Thermal correction to Gibbs Free Energy 0.422306 Eh
Sum of electronic and zero-point Energies -892.173321 Eh
Sum of electronic and thermal Energies -892.148028 Eh
Sum of electronic and thermal Enthalpies -892.147084 Eh
Sum of electronic and thermal Free Energies -892.232648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2069 -0.5510 0.3881 6.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8232 -122.4142 -127.4953 6.0200 -1.0261 -1.1305

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