GENERAL INFO

Title: 000246062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O2
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: -854.436365002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8246 0.8441 -1.4098 1.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3108 -126.3688 -127.9163 0.4500 -1.4830 4.1028

JOB |

Energies

Energy Value Units
SCF Done: -854.436426444 Eh
Zero-point correction 0.466888 Eh
Thermal correction to Energy 0.488931 Eh
Thermal correction to Enthalpy 0.489875 Eh
Thermal correction to Gibbs Free Energy 0.412998 Eh
Sum of electronic and zero-point Energies -853.969538 Eh
Sum of electronic and thermal Energies -853.947495 Eh
Sum of electronic and thermal Enthalpies -853.946551 Eh
Sum of electronic and thermal Free Energies -854.023428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8183 1.3240 0.9786 1.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3606 -129.3252 -125.0391 -0.8101 -1.3966 -3.5850

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