GENERAL INFO

Title: 000089814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 5
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: -1078.65824033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3086 -1.2175 3.4459 3.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4419 -116.4276 -143.2603 -3.2508 -1.1624 -4.1871

JOB |

Energies

Energy Value Units
SCF Done: -1078.65823431 Eh
Zero-point correction 0.457789 Eh
Thermal correction to Energy 0.482046 Eh
Thermal correction to Enthalpy 0.482990 Eh
Thermal correction to Gibbs Free Energy 0.399630 Eh
Sum of electronic and zero-point Energies -1078.200445 Eh
Sum of electronic and thermal Energies -1078.176189 Eh
Sum of electronic and thermal Enthalpies -1078.175244 Eh
Sum of electronic and thermal Free Energies -1078.258604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3250 1.1997 -3.4507 3.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4741 -116.4399 -143.0120 3.0181 1.2102 -4.3341

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