GENERAL INFO

Title: 000061206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -778.007133029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4545 1.0040 -1.8544 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1496 -112.2799 -118.2583 2.5563 -11.3475 -1.7916

JOB |

Energies

Energy Value Units
SCF Done: -778.007084573 Eh
Zero-point correction 0.429478 Eh
Thermal correction to Energy 0.453524 Eh
Thermal correction to Enthalpy 0.454468 Eh
Thermal correction to Gibbs Free Energy 0.370983 Eh
Sum of electronic and zero-point Energies -777.577606 Eh
Sum of electronic and thermal Energies -777.553561 Eh
Sum of electronic and thermal Enthalpies -777.552616 Eh
Sum of electronic and thermal Free Energies -777.636101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9047 1.8500 -1.8498 3.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5218 -117.6781 -116.4555 8.1838 -10.8000 2.7656

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