GENERAL INFO

Title: DSD-PBEP86-D3-BJ_cc-pVTZ_TS_p_2011_298_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327672
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: -311.072659242 Eh
Zero-point correction 0.187832 Eh
Thermal correction to Energy 0.195085 Eh
Thermal correction to Enthalpy 0.196029 Eh
Thermal correction to Gibbs Free Energy 0.156997 Eh
Sum of electronic and zero-point Energies -311.587644 Eh
Sum of electronic and thermal Energies -311.580392 Eh
Sum of electronic and thermal Enthalpies -311.579448 Eh
Sum of electronic and thermal Free Energies -311.618479 Eh

alpha-alpha T2 = 0.7425335374e-01 E2 = -0.4532520547e-01
alpha-beta T2 = 0.4308421813e+00 E2 = -0.6121666361e+00
beta-beta T2 = 0.7425335374e-01 E2 = -0.4532520547e-01
ANorm
E2
EUMP2

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2495 -1.8324 0.2159 2.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2781 -44.1751 -41.9705 0.5862 -0.4164 -0.2516

Report data Creative Commons License
This HTML file Creative Commons License