GENERAL INFO

Title: /DFT/singlet SHD_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328315
Program: Gaussian 16 ES64L-G16RevC.01
Author: Avivi, Yuval
Formula: C7H10
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -272.557142345 Eh

Spin

S^2

S**2 before annihilation = 1.0069

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0562 0.0000 0.0000 0.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2202 -42.1217 -45.6334 0.0000 -0.0001 -0.2466

JOB |

Energies

Energy Value Units
SCF Done: -272.557142345 Eh
Zero-point correction 0.146129 Eh
Thermal correction to Energy 0.153245 Eh
Thermal correction to Enthalpy 0.154190 Eh
Thermal correction to Gibbs Free Energy 0.115517 Eh
Sum of electronic and zero-point Energies -272.411014 Eh
Sum of electronic and thermal Energies -272.403897 Eh
Sum of electronic and thermal Enthalpies -272.402953 Eh
Sum of electronic and thermal Free Energies -272.441625 Eh

Spin

S^2

S**2 before annihilation = 1.0069

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0562 0.0000 0.0000 0.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2202 -42.1217 -45.6334 0.0000 -0.0001 -0.2466

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