GENERAL INFO

Title: 1_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501091
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: -390.955748191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2915 -0.7519 -0.3854 1.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3803 -50.1579 -53.3888 0.6756 0.5881 0.4672

JOB |

Energies

Energy Value Units
SCF Done: -390.955748191 Eh
Zero-point correction 0.249521 Eh
Thermal correction to Energy 0.259856 Eh
Thermal correction to Enthalpy 0.260800 Eh
Thermal correction to Gibbs Free Energy 0.215311 Eh
Sum of electronic and zero-point Energies -390.706227 Eh
Sum of electronic and thermal Energies -390.695892 Eh
Sum of electronic and thermal Enthalpies -390.694948 Eh
Sum of electronic and thermal Free Energies -390.740438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2915 -0.7519 -0.3854 1.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3803 -50.1579 -53.3888 0.6756 0.5881 0.4672

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