GENERAL INFO

Title: 000081546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20
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: -658.900215109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7320 0.0730 0.0207 0.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3019 -103.9227 -97.8486 2.3908 1.5458 -6.2975

JOB |

Energies

Energy Value Units
SCF Done: -658.900191519 Eh
Zero-point correction 0.317150 Eh
Thermal correction to Energy 0.333583 Eh
Thermal correction to Enthalpy 0.334528 Eh
Thermal correction to Gibbs Free Energy 0.270101 Eh
Sum of electronic and zero-point Energies -658.583042 Eh
Sum of electronic and thermal Energies -658.566608 Eh
Sum of electronic and thermal Enthalpies -658.565664 Eh
Sum of electronic and thermal Free Energies -658.630090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7318 -0.0418 -0.0629 0.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7174 -95.1266 -106.6445 -0.8386 -2.7550 -3.9631

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