GENERAL INFO

Title: 000252694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18
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: -543.484211259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.2818 0.0013 0.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9008 -79.0330 -87.9202 -0.0075 -1.2343 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -543.484202318 Eh
Zero-point correction 0.272904 Eh
Thermal correction to Energy 0.288350 Eh
Thermal correction to Enthalpy 0.289294 Eh
Thermal correction to Gibbs Free Energy 0.231408 Eh
Sum of electronic and zero-point Energies -543.211298 Eh
Sum of electronic and thermal Energies -543.195853 Eh
Sum of electronic and thermal Enthalpies -543.194908 Eh
Sum of electronic and thermal Free Energies -543.252794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.2818 -0.0009 0.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8485 -79.0423 -87.9725 0.0058 1.0489 0.0004

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