GENERAL INFO

Title: 000227642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22
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: -660.100467656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9195 -0.1454 -0.0786 0.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7629 -96.7342 -106.3130 1.0919 0.3477 0.0635

JOB |

Energies

Energy Value Units
SCF Done: -660.100469503 Eh
Zero-point correction 0.338569 Eh
Thermal correction to Energy 0.355445 Eh
Thermal correction to Enthalpy 0.356389 Eh
Thermal correction to Gibbs Free Energy 0.295066 Eh
Sum of electronic and zero-point Energies -659.761901 Eh
Sum of electronic and thermal Energies -659.745025 Eh
Sum of electronic and thermal Enthalpies -659.744081 Eh
Sum of electronic and thermal Free Energies -659.805404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9203 0.1417 0.0758 0.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9066 -96.7423 -106.3147 -1.0849 -0.3167 0.0832

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