GENERAL INFO

Title: DSD-PBEP86-D3-BJ_cc-pVTZ_reactant_p_2011_298_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327678
Program: Gaussian 16 ES64L-G16RevC.02
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point Minimum
Method(s): RDSDPBEP86-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -311.080054847 Eh
Zero-point correction 0.188577 Eh
Thermal correction to Energy 0.195834 Eh
Thermal correction to Enthalpy 0.196779 Eh
Thermal correction to Gibbs Free Energy 0.157845 Eh
Sum of electronic and zero-point Energies -311.596464 Eh
Sum of electronic and thermal Energies -311.589206 Eh
Sum of electronic and thermal Enthalpies -311.588262 Eh
Sum of electronic and thermal Free Energies -311.627196 Eh

alpha-alpha T2 = 0.7368021747e-01 E2 = -0.4546770809e-01
alpha-beta T2 = 0.4292724266e+00 E2 = -0.6140500781e+00
beta-beta T2 = 0.7368021747e-01 E2 = -0.4546770809e-01
ANorm
E2
EUMP2

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0036 -0.0001 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4380 -44.8915 -42.1985 -0.0007 -0.0007 -0.0011

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