GENERAL INFO

Title: 000102829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81746
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: -782.837654900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3394 -1.1212 -1.3327 1.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0088 -118.3186 -125.4304 -10.2800 -10.7656 -1.1352

JOB |

Energies

Energy Value Units
SCF Done: -782.837604563 Eh
Zero-point correction 0.523575 Eh
Thermal correction to Energy 0.549295 Eh
Thermal correction to Enthalpy 0.550239 Eh
Thermal correction to Gibbs Free Energy 0.462707 Eh
Sum of electronic and zero-point Energies -782.314029 Eh
Sum of electronic and thermal Energies -782.288309 Eh
Sum of electronic and thermal Enthalpies -782.287365 Eh
Sum of electronic and thermal Free Energies -782.374897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3416 1.2968 -1.1618 1.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9679 -118.8307 -124.9618 -11.7031 9.2188 2.0956

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