GENERAL INFO

Title: 000020632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32
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: -742.174585118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0250 0.2601 -0.0682 0.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9351 -117.2062 -116.0129 -0.5927 -0.0947 -1.3202

JOB |

Energies

Energy Value Units
SCF Done: -742.174580368 Eh
Zero-point correction 0.460455 Eh
Thermal correction to Energy 0.483278 Eh
Thermal correction to Enthalpy 0.484222 Eh
Thermal correction to Gibbs Free Energy 0.404748 Eh
Sum of electronic and zero-point Energies -741.714125 Eh
Sum of electronic and thermal Energies -741.691303 Eh
Sum of electronic and thermal Enthalpies -741.690359 Eh
Sum of electronic and thermal Free Energies -741.769832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0240 -0.2600 -0.0696 0.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9475 -117.2699 -115.9918 -0.5113 -0.1023 1.2970

Report data Creative Commons License
This HTML file Creative Commons License