GENERAL INFO

Title: 000228551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34O2
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: -779.466110548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1155 -1.3624 -1.2222 2.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1115 -112.5009 -116.8757 0.2280 0.2105 1.0133

JOB |

Energies

Energy Value Units
SCF Done: -779.466090424 Eh
Zero-point correction 0.472068 Eh
Thermal correction to Energy 0.495838 Eh
Thermal correction to Enthalpy 0.496782 Eh
Thermal correction to Gibbs Free Energy 0.416303 Eh
Sum of electronic and zero-point Energies -778.994023 Eh
Sum of electronic and thermal Energies -778.970253 Eh
Sum of electronic and thermal Enthalpies -778.969308 Eh
Sum of electronic and thermal Free Energies -779.049787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4633 -0.7974 1.0574 2.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4559 -113.7318 -116.8727 0.9871 0.5744 0.9092

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