GENERAL INFO

Title: benchmark_B3LYP_6-31Gd_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327680
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -312.368570587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4684 -0.3159 -0.4031 0.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1805 -40.8013 -42.2770 -0.3928 -0.2503 0.3400

JOB |

Energies

Energy Value Units
SCF Done: -312.368570587 Eh
Zero-point correction 0.194133 Eh
Thermal correction to Energy 0.201352 Eh
Thermal correction to Enthalpy 0.202296 Eh
Thermal correction to Gibbs Free Energy 0.163230 Eh
Sum of electronic and zero-point Energies -312.174437 Eh
Sum of electronic and thermal Energies -312.167219 Eh
Sum of electronic and thermal Enthalpies -312.166274 Eh
Sum of electronic and thermal Free Energies -312.205340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4684 -0.3159 -0.4031 0.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1805 -40.8013 -42.2770 -0.3928 -0.2503 0.3400

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