GENERAL INFO

Title: 000062825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 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: -782.838350478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 -1.7338 0.5470 1.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2500 -126.8731 -123.0342 -20.3172 8.0148 1.2120

JOB |

Energies

Energy Value Units
SCF Done: -782.838317707 Eh
Zero-point correction 0.524499 Eh
Thermal correction to Energy 0.550745 Eh
Thermal correction to Enthalpy 0.551689 Eh
Thermal correction to Gibbs Free Energy 0.464143 Eh
Sum of electronic and zero-point Energies -782.313819 Eh
Sum of electronic and thermal Energies -782.287573 Eh
Sum of electronic and thermal Enthalpies -782.286628 Eh
Sum of electronic and thermal Free Energies -782.374175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0193 -1.7473 0.5022 1.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1712 -127.0425 -122.9397 -20.5008 7.4751 1.0853

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