GENERAL INFO

Title: 000249840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O4
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: -1004.72868046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 -0.2406 0.0226 0.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5742 -132.5632 -143.5866 -0.7104 5.0798 -0.1157

JOB |

Energies

Energy Value Units
SCF Done: -1004.72870384 Eh
Zero-point correction 0.472887 Eh
Thermal correction to Energy 0.498560 Eh
Thermal correction to Enthalpy 0.499504 Eh
Thermal correction to Gibbs Free Energy 0.414453 Eh
Sum of electronic and zero-point Energies -1004.255817 Eh
Sum of electronic and thermal Energies -1004.230144 Eh
Sum of electronic and thermal Enthalpies -1004.229200 Eh
Sum of electronic and thermal Free Energies -1004.314250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 0.2408 0.0245 0.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8423 -132.4658 -143.3010 0.1049 -5.9410 0.0190

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