GENERAL INFO

Title: 000256371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H38O
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: -782.829881821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9455 0.3240 1.4159 1.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1432 -125.8625 -123.1401 -2.1780 2.0909 -6.7039

JOB |

Energies

Energy Value Units
SCF Done: -782.829888286 Eh
Zero-point correction 0.521427 Eh
Thermal correction to Energy 0.547416 Eh
Thermal correction to Enthalpy 0.548360 Eh
Thermal correction to Gibbs Free Energy 0.464742 Eh
Sum of electronic and zero-point Energies -782.308461 Eh
Sum of electronic and thermal Energies -782.282472 Eh
Sum of electronic and thermal Enthalpies -782.281528 Eh
Sum of electronic and thermal Free Energies -782.365146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1444 -0.7262 -1.0797 1.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9347 -129.3295 -120.8263 2.2623 -3.3509 -4.5443

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