GENERAL INFO

Title: 000286878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16
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: -656.514733222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 -0.8226 0.0000 0.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3129 -102.5994 -89.7459 -0.0854 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -656.514727771 Eh
Zero-point correction 0.277601 Eh
Thermal correction to Energy 0.289926 Eh
Thermal correction to Enthalpy 0.290870 Eh
Thermal correction to Gibbs Free Energy 0.239658 Eh
Sum of electronic and zero-point Energies -656.237127 Eh
Sum of electronic and thermal Energies -656.224801 Eh
Sum of electronic and thermal Enthalpies -656.223857 Eh
Sum of electronic and thermal Free Energies -656.275070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1156 0.8207 0.0000 0.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3204 -102.7028 -89.7460 0.2255 -0.0001 0.0001

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