GENERAL INFO

Title: DSD-PBEP86-D3-BJ_cc-pVTZ_product_p_2011_298_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327679
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: -311.160442599 Eh
Zero-point correction 0.194363 Eh
Thermal correction to Energy 0.201488 Eh
Thermal correction to Enthalpy 0.202432 Eh
Thermal correction to Gibbs Free Energy 0.163571 Eh
Sum of electronic and zero-point Energies -311.659521 Eh
Sum of electronic and thermal Energies -311.652396 Eh
Sum of electronic and thermal Enthalpies -311.651452 Eh
Sum of electronic and thermal Free Energies -311.690314 Eh

alpha-alpha T2 = 0.7018502537e-01 E2 = -0.4431846690e-01
alpha-beta T2 = 0.4078147335e+00 E2 = -0.6048051119e+00
beta-beta T2 = 0.7018502537e-01 E2 = -0.4431846690e-01
ANorm
E2
EUMP2

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6332 -0.4836 -0.3914 0.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7842 -41.4477 -42.3803 -0.4138 -0.2871 0.3701

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