GENERAL INFO

Title: 000129429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -887.778706699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5142 -0.2656 -1.1328 1.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8016 -117.4054 -127.6485 -7.9679 14.7535 10.2501

JOB |

Energies

Energy Value Units
SCF Done: -887.778713508 Eh
Zero-point correction 0.388565 Eh
Thermal correction to Energy 0.413171 Eh
Thermal correction to Enthalpy 0.414116 Eh
Thermal correction to Gibbs Free Energy 0.329164 Eh
Sum of electronic and zero-point Energies -887.390148 Eh
Sum of electronic and thermal Energies -887.365542 Eh
Sum of electronic and thermal Enthalpies -887.364598 Eh
Sum of electronic and thermal Free Energies -887.449550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5193 0.3456 -1.1035 1.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4696 -116.8033 -126.4419 -6.5420 -15.1257 -9.2523

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