GENERAL INFO

Title: 000129366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67216
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: -1003.47074707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6831 3.0360 1.3262 4.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9791 -127.3866 -141.8125 6.2229 -13.5036 3.6978

JOB |

Energies

Energy Value Units
SCF Done: -1003.47074523 Eh
Zero-point correction 0.445201 Eh
Thermal correction to Energy 0.472315 Eh
Thermal correction to Enthalpy 0.473260 Eh
Thermal correction to Gibbs Free Energy 0.381361 Eh
Sum of electronic and zero-point Energies -1003.025544 Eh
Sum of electronic and thermal Energies -1002.998430 Eh
Sum of electronic and thermal Enthalpies -1002.997486 Eh
Sum of electronic and thermal Free Energies -1003.089384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6480 3.1213 -1.2200 4.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2151 -127.2502 -142.1538 -6.9275 -13.5405 -3.6474

Report data Creative Commons License
This HTML file Creative Commons License