GENERAL INFO

Title: 000146481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78666
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: -1003.36980973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4082 -1.0043 1.5213 1.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2700 -136.1955 -128.8810 -9.4088 -1.6608 2.4407

JOB |

Energies

Energy Value Units
SCF Done: -1003.36955973 Eh
Zero-point correction 0.441982 Eh
Thermal correction to Energy 0.468984 Eh
Thermal correction to Enthalpy 0.469928 Eh
Thermal correction to Gibbs Free Energy 0.378425 Eh
Sum of electronic and zero-point Energies -1002.927578 Eh
Sum of electronic and thermal Energies -1002.900576 Eh
Sum of electronic and thermal Enthalpies -1002.899632 Eh
Sum of electronic and thermal Free Energies -1002.991135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 0.9671 -1.4969 1.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7755 -138.8839 -128.9467 9.4898 2.1628 2.1904

Report data Creative Commons License
This HTML file Creative Commons License