GENERAL INFO

Title: 000283754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O2
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: -892.416901349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6304 -0.4693 -1.9682 2.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1370 -127.1387 -129.3109 -2.2537 2.9803 3.0875

JOB |

Energies

Energy Value Units
SCF Done: -892.416886343 Eh
Zero-point correction 0.463343 Eh
Thermal correction to Energy 0.490241 Eh
Thermal correction to Enthalpy 0.491185 Eh
Thermal correction to Gibbs Free Energy 0.401905 Eh
Sum of electronic and zero-point Energies -891.953543 Eh
Sum of electronic and thermal Energies -891.926646 Eh
Sum of electronic and thermal Enthalpies -891.925701 Eh
Sum of electronic and thermal Free Energies -892.014981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7907 0.8233 -1.7852 2.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2744 -125.9793 -129.4588 -2.2401 -4.1565 -2.0062

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