GENERAL INFO

Title: /DFT/singlet SCP_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328316
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: Version=ES64L-G16RevC.01

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -272.604371156 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1213 -0.1860 0.0003 0.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5840 -43.5270 -42.9062 -0.0700 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -272.604371156 Eh
Zero-point correction 0.150897 Eh
Thermal correction to Energy 0.157082 Eh
Thermal correction to Enthalpy 0.158026 Eh
Thermal correction to Gibbs Free Energy 0.121222 Eh
Sum of electronic and zero-point Energies -272.453474 Eh
Sum of electronic and thermal Energies -272.447289 Eh
Sum of electronic and thermal Enthalpies -272.446345 Eh
Sum of electronic and thermal Free Energies -272.483149 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1213 -0.1860 0.0003 0.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5840 -43.5270 -42.9062 -0.0700 0.0001 0.0006

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