GENERAL INFO

Title: 000279541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H36
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: -744.570146981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0509 -0.1058 0.0275 0.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8654 -123.8992 -121.1630 -0.2112 0.1976 -0.9333

JOB |

Energies

Energy Value Units
SCF Done: -744.570173481 Eh
Zero-point correction 0.508342 Eh
Thermal correction to Energy 0.530764 Eh
Thermal correction to Enthalpy 0.531708 Eh
Thermal correction to Gibbs Free Energy 0.454033 Eh
Sum of electronic and zero-point Energies -744.061832 Eh
Sum of electronic and thermal Energies -744.039410 Eh
Sum of electronic and thermal Enthalpies -744.038466 Eh
Sum of electronic and thermal Free Energies -744.116140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 -0.1028 0.0361 0.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8791 -124.0315 -121.0290 -0.1791 0.2043 -0.6976

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