GENERAL INFO

Title: 000273290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24
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: -737.365206776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0634 -0.3958 0.0964 0.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6909 -112.0047 -114.2908 0.1329 4.0807 -0.1077

JOB |

Energies

Energy Value Units
SCF Done: -737.365178144 Eh
Zero-point correction 0.372564 Eh
Thermal correction to Energy 0.390996 Eh
Thermal correction to Enthalpy 0.391940 Eh
Thermal correction to Gibbs Free Energy 0.328142 Eh
Sum of electronic and zero-point Energies -736.992614 Eh
Sum of electronic and thermal Energies -736.974183 Eh
Sum of electronic and thermal Enthalpies -736.973238 Eh
Sum of electronic and thermal Free Energies -737.037036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0595 0.3863 0.1303 0.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6076 -112.1640 -114.3282 0.4911 -4.0259 0.3424

Report data Creative Commons License
This HTML file Creative Commons License