GENERAL INFO

Title: 000152309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 4
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: -1003.45806971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6023 3.6679 3.2368 5.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4316 -152.1456 -125.2952 -11.9681 6.1663 3.0429

JOB |

Energies

Energy Value Units
SCF Done: -1003.45818462 Eh
Zero-point correction 0.451237 Eh
Thermal correction to Energy 0.475039 Eh
Thermal correction to Enthalpy 0.475983 Eh
Thermal correction to Gibbs Free Energy 0.397230 Eh
Sum of electronic and zero-point Energies -1003.006947 Eh
Sum of electronic and thermal Energies -1002.983146 Eh
Sum of electronic and thermal Enthalpies -1002.982202 Eh
Sum of electronic and thermal Free Energies -1003.060955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5709 -2.5673 -4.1756 5.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5560 -151.5598 -126.0200 13.2086 -2.0962 -5.1573

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