GENERAL INFO

Title: 000245336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148537
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: -657.696263792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.3656 0.0100 0.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3743 -98.1024 -99.2048 -0.0052 0.0019 -7.9533

JOB |

Energies

Energy Value Units
SCF Done: -657.696204619 Eh
Zero-point correction 0.297440 Eh
Thermal correction to Energy 0.311785 Eh
Thermal correction to Enthalpy 0.312729 Eh
Thermal correction to Gibbs Free Energy 0.253521 Eh
Sum of electronic and zero-point Energies -657.398765 Eh
Sum of electronic and thermal Energies -657.384419 Eh
Sum of electronic and thermal Enthalpies -657.383475 Eh
Sum of electronic and thermal Free Energies -657.442684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3490 0.1116 0.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3745 -93.9800 -103.3543 -0.0053 0.0015 6.4304

Report data Creative Commons License
This HTML file Creative Commons License