GENERAL INFO

Title: 000274393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18
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: -657.662362089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.3709 -0.0382 0.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5732 -101.7668 -92.2117 -0.0069 0.0044 1.8473

JOB |

Energies

Energy Value Units
SCF Done: -657.662326537 Eh
Zero-point correction 0.293688 Eh
Thermal correction to Energy 0.309124 Eh
Thermal correction to Enthalpy 0.310068 Eh
Thermal correction to Gibbs Free Energy 0.250831 Eh
Sum of electronic and zero-point Energies -657.368638 Eh
Sum of electronic and thermal Energies -657.353202 Eh
Sum of electronic and thermal Enthalpies -657.352258 Eh
Sum of electronic and thermal Free Energies -657.411496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.3673 -0.0644 0.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5757 -102.0383 -92.0029 -0.0001 -0.0011 -1.1542

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