GENERAL INFO

Title: 000270552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22
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: -736.220071330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1037 -0.7694 0.0970 0.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3553 -106.1210 -118.4215 -1.0746 0.3616 -0.7394

JOB |

Energies

Energy Value Units
SCF Done: -736.220059370 Eh
Zero-point correction 0.355705 Eh
Thermal correction to Energy 0.371073 Eh
Thermal correction to Enthalpy 0.372017 Eh
Thermal correction to Gibbs Free Energy 0.312354 Eh
Sum of electronic and zero-point Energies -735.864354 Eh
Sum of electronic and thermal Energies -735.848986 Eh
Sum of electronic and thermal Enthalpies -735.848042 Eh
Sum of electronic and thermal Free Energies -735.907706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 -0.7778 0.0344 0.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4215 -106.1208 -118.4656 -1.2148 0.1410 0.2570

Report data Creative Commons License
This HTML file Creative Commons License