GENERAL INFO

Title: 000155612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18
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: -543.544799216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7891 -0.3428 -0.0064 0.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1351 -80.3380 -87.2851 0.5541 0.5413 1.4537

JOB |

Energies

Energy Value Units
SCF Done: -543.544808468 Eh
Zero-point correction 0.282146 Eh
Thermal correction to Energy 0.293586 Eh
Thermal correction to Enthalpy 0.294530 Eh
Thermal correction to Gibbs Free Energy 0.245176 Eh
Sum of electronic and zero-point Energies -543.262662 Eh
Sum of electronic and thermal Energies -543.251223 Eh
Sum of electronic and thermal Enthalpies -543.250278 Eh
Sum of electronic and thermal Free Energies -543.299633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7840 0.3546 -0.0044 0.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3175 -80.3502 -87.2991 0.6393 -0.5628 -1.4100

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