GENERAL INFO

Title: 000021206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -778.301780009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2182 -1.4920 0.4557 1.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3871 -120.6004 -113.8616 10.0330 -0.2630 2.0399

JOB |

Energies

Energy Value Units
SCF Done: -778.301793620 Eh
Zero-point correction 0.450041 Eh
Thermal correction to Energy 0.474149 Eh
Thermal correction to Enthalpy 0.475094 Eh
Thermal correction to Gibbs Free Energy 0.391258 Eh
Sum of electronic and zero-point Energies -777.851752 Eh
Sum of electronic and thermal Energies -777.827644 Eh
Sum of electronic and thermal Enthalpies -777.826700 Eh
Sum of electronic and thermal Free Energies -777.910535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2152 1.4746 -0.5103 1.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4355 -120.3390 -114.0457 -10.1759 0.6248 2.3743

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