GENERAL INFO

Title: 4_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501100
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C15H25
Calculation type: Geometry optimization Minimum
Method(s): mpw1pw91
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: -586.289271464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3277 0.1506 0.8001 1.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6307 -76.9132 -84.3112 1.0026 0.3437 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -586.289271464 Eh
Zero-point correction 0.371105 Eh
Thermal correction to Energy 0.387021 Eh
Thermal correction to Enthalpy 0.387965 Eh
Thermal correction to Gibbs Free Energy 0.328546 Eh
Sum of electronic and zero-point Energies -585.918167 Eh
Sum of electronic and thermal Energies -585.902250 Eh
Sum of electronic and thermal Enthalpies -585.901306 Eh
Sum of electronic and thermal Free Energies -585.960726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3277 0.1506 0.8001 1.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6307 -76.9132 -84.3112 1.0026 0.3437 0.0159

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