GENERAL INFO

Title: 000220066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34O
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: -704.345685367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 -0.3603 1.5232 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4977 -107.2179 -116.4309 -0.2238 0.0271 -0.4541

JOB |

Energies

Energy Value Units
SCF Done: -704.345634573 Eh
Zero-point correction 0.467387 Eh
Thermal correction to Energy 0.490135 Eh
Thermal correction to Enthalpy 0.491080 Eh
Thermal correction to Gibbs Free Energy 0.413237 Eh
Sum of electronic and zero-point Energies -703.878248 Eh
Sum of electronic and thermal Energies -703.855499 Eh
Sum of electronic and thermal Enthalpies -703.854555 Eh
Sum of electronic and thermal Free Energies -703.932397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.3930 -1.5151 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5076 -107.1736 -116.5298 0.0187 0.0294 0.2849

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