GENERAL INFO

Title: 000252739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22
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: -545.927884208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.1196 0.0223 0.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8215 -82.4220 -90.3520 -0.0017 -0.0013 1.2063

JOB |

Energies

Energy Value Units
SCF Done: -545.927883957 Eh
Zero-point correction 0.319484 Eh
Thermal correction to Energy 0.335374 Eh
Thermal correction to Enthalpy 0.336318 Eh
Thermal correction to Gibbs Free Energy 0.277246 Eh
Sum of electronic and zero-point Energies -545.608400 Eh
Sum of electronic and thermal Energies -545.592510 Eh
Sum of electronic and thermal Enthalpies -545.591566 Eh
Sum of electronic and thermal Free Energies -545.650638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.1195 0.0227 0.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8215 -82.4235 -90.3454 -0.0026 -0.0007 1.2292

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