GENERAL INFO

Title: 1_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501090
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C10H17
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: -390.951937588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3174 -0.0640 -0.8166 5.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5872 -51.9489 -52.5832 0.5409 2.4423 1.0662

JOB |

Energies

Energy Value Units
SCF Done: -390.951937588 Eh
Zero-point correction 0.246853 Eh
Thermal correction to Energy 0.258218 Eh
Thermal correction to Enthalpy 0.259162 Eh
Thermal correction to Gibbs Free Energy 0.210513 Eh
Sum of electronic and zero-point Energies -390.705084 Eh
Sum of electronic and thermal Energies -390.693720 Eh
Sum of electronic and thermal Enthalpies -390.692776 Eh
Sum of electronic and thermal Free Energies -390.741424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3174 -0.0640 -0.8166 5.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5872 -51.9489 -52.5832 0.5409 2.4423 1.0662

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