GENERAL INFO

Title: 000292731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H38
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: -745.741019489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1047 0.1886 0.1508 0.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2690 -122.9812 -122.3728 2.9100 1.2883 -1.1150

JOB |

Energies

Energy Value Units
SCF Done: -745.741015876 Eh
Zero-point correction 0.524475 Eh
Thermal correction to Energy 0.550690 Eh
Thermal correction to Enthalpy 0.551634 Eh
Thermal correction to Gibbs Free Energy 0.463382 Eh
Sum of electronic and zero-point Energies -745.216541 Eh
Sum of electronic and thermal Energies -745.190326 Eh
Sum of electronic and thermal Enthalpies -745.189381 Eh
Sum of electronic and thermal Free Energies -745.277634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1051 0.1863 0.1534 0.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2363 -122.9529 -122.4187 2.9086 1.3642 -1.1365

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