GENERAL INFO

Title: 000284402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18
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: -733.832634697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6107 0.0578 0.1551 0.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9717 -108.2564 -107.2126 5.0008 -0.2340 -2.2637

JOB |

Energies

Energy Value Units
SCF Done: -733.832615707 Eh
Zero-point correction 0.306061 Eh
Thermal correction to Energy 0.321273 Eh
Thermal correction to Enthalpy 0.322217 Eh
Thermal correction to Gibbs Free Energy 0.261572 Eh
Sum of electronic and zero-point Energies -733.526555 Eh
Sum of electronic and thermal Energies -733.511343 Eh
Sum of electronic and thermal Enthalpies -733.510398 Eh
Sum of electronic and thermal Free Energies -733.571044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6043 0.1697 0.0776 0.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0541 -110.5189 -105.9900 3.8042 -2.0255 -0.6611

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