GENERAL INFO

Title: 000110760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.126003813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9280 0.7869 -1.4287 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2757 -113.5515 -114.3517 -0.4989 -4.9343 4.2027

JOB |

Energies

Energy Value Units
SCF Done: -777.125920925 Eh
Zero-point correction 0.429816 Eh
Thermal correction to Energy 0.451540 Eh
Thermal correction to Enthalpy 0.452484 Eh
Thermal correction to Gibbs Free Energy 0.377107 Eh
Sum of electronic and zero-point Energies -776.696105 Eh
Sum of electronic and thermal Energies -776.674381 Eh
Sum of electronic and thermal Enthalpies -776.673437 Eh
Sum of electronic and thermal Free Energies -776.748814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0461 0.4128 -1.5024 1.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9797 -113.0873 -115.2936 -0.5413 -5.6159 3.1393

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