GENERAL INFO

Title: 000078167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -737.623964396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8405 -3.1014 -0.1064 3.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1803 -114.1393 -113.1281 9.1803 0.3343 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -737.623961988 Eh
Zero-point correction 0.386475 Eh
Thermal correction to Energy 0.406935 Eh
Thermal correction to Enthalpy 0.407879 Eh
Thermal correction to Gibbs Free Energy 0.333938 Eh
Sum of electronic and zero-point Energies -737.237487 Eh
Sum of electronic and thermal Energies -737.217027 Eh
Sum of electronic and thermal Enthalpies -737.216083 Eh
Sum of electronic and thermal Free Energies -737.290024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8402 3.1034 0.0057 3.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5261 -114.1475 -113.1324 10.3981 -0.0096 -0.0988

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