GENERAL INFO

Title: 000241761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O2
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: -891.252030239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1646 1.8058 -0.2917 2.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2515 -129.7493 -128.7908 0.4970 -16.1074 2.0277

JOB |

Energies

Energy Value Units
SCF Done: -891.252022982 Eh
Zero-point correction 0.452107 Eh
Thermal correction to Energy 0.472270 Eh
Thermal correction to Enthalpy 0.473214 Eh
Thermal correction to Gibbs Free Energy 0.405941 Eh
Sum of electronic and zero-point Energies -890.799916 Eh
Sum of electronic and thermal Energies -890.779753 Eh
Sum of electronic and thermal Enthalpies -890.778809 Eh
Sum of electronic and thermal Free Energies -890.846082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1592 -1.8066 -0.3247 2.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3895 -129.8052 -128.7411 0.1508 16.1399 -1.9647

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