GENERAL INFO

Title: 000141947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18
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: -657.698420522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0715 -0.5795 0.0501 0.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2450 -98.6063 -97.7742 -3.0651 1.1827 -1.2719

JOB |

Energies

Energy Value Units
SCF Done: -657.698410927 Eh
Zero-point correction 0.298694 Eh
Thermal correction to Energy 0.312390 Eh
Thermal correction to Enthalpy 0.313334 Eh
Thermal correction to Gibbs Free Energy 0.258116 Eh
Sum of electronic and zero-point Energies -657.399717 Eh
Sum of electronic and thermal Energies -657.386021 Eh
Sum of electronic and thermal Enthalpies -657.385077 Eh
Sum of electronic and thermal Free Energies -657.440294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0848 0.5786 0.0387 0.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1050 -98.7790 -97.8226 -3.0266 -1.1529 1.2652

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