GENERAL INFO

Title: 000223656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34O4
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: -1043.95712041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3778 1.6981 -6.4022 6.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0570 -153.1865 -148.0156 -13.1261 38.9046 -2.1018

JOB |

Energies

Energy Value Units
SCF Done: -1043.95713858 Eh
Zero-point correction 0.498971 Eh
Thermal correction to Energy 0.526692 Eh
Thermal correction to Enthalpy 0.527637 Eh
Thermal correction to Gibbs Free Energy 0.436154 Eh
Sum of electronic and zero-point Energies -1043.458168 Eh
Sum of electronic and thermal Energies -1043.430446 Eh
Sum of electronic and thermal Enthalpies -1043.429502 Eh
Sum of electronic and thermal Free Energies -1043.520984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3329 0.9575 6.5634 6.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9555 -153.8989 -148.5530 -3.4250 -42.1690 0.4037

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