GENERAL INFO

Title: 000226715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O
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: -814.939206929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1160 3.2965 1.2188 3.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1257 -130.8162 -124.9580 8.5062 4.1548 -4.0255

JOB |

Energies

Energy Value Units
SCF Done: -814.939278956 Eh
Zero-point correction 0.418946 Eh
Thermal correction to Energy 0.440962 Eh
Thermal correction to Enthalpy 0.441907 Eh
Thermal correction to Gibbs Free Energy 0.369594 Eh
Sum of electronic and zero-point Energies -814.520332 Eh
Sum of electronic and thermal Energies -814.498317 Eh
Sum of electronic and thermal Enthalpies -814.497372 Eh
Sum of electronic and thermal Free Energies -814.569685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9699 -3.3228 -1.2705 3.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4312 -131.0335 -125.5389 -8.0408 -3.5260 -4.7544

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