GENERAL INFO

Title: 000137109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34
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: -743.344485994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0366 -0.1064 0.0032 0.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5212 -121.9197 -121.4977 -0.2052 -0.2279 0.6723

JOB |

Energies

Energy Value Units
SCF Done: -743.344307272 Eh
Zero-point correction 0.491276 Eh
Thermal correction to Energy 0.510696 Eh
Thermal correction to Enthalpy 0.511640 Eh
Thermal correction to Gibbs Free Energy 0.443437 Eh
Sum of electronic and zero-point Energies -742.853031 Eh
Sum of electronic and thermal Energies -742.833611 Eh
Sum of electronic and thermal Enthalpies -742.832667 Eh
Sum of electronic and thermal Free Energies -742.900870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 -0.1107 0.0063 0.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5150 -121.9570 -121.4683 -0.0811 -0.3389 0.6407

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