GENERAL INFO

Title: C60CPH-65-Gd-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88358
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6Gd
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3245.17071632 Eh

Spin

S^2

S**2 before annihilation = 20.0316

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1987 0.3262 0.0015 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.3235 -391.9593 -397.8387 -2.7553 -0.0009 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3245.17071632 Eh
Zero-point correction 0.473177 Eh
Thermal correction to Energy 0.500953 Eh
Thermal correction to Enthalpy 0.501897 Eh
Thermal correction to Gibbs Free Energy 0.418694 Eh
Sum of electronic and zero-point Energies -3244.697539 Eh
Sum of electronic and thermal Energies -3244.669764 Eh
Sum of electronic and thermal Enthalpies -3244.668819 Eh
Sum of electronic and thermal Free Energies -3244.752022 Eh

Spin

S^2

S**2 before annihilation = 20.0316

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1987 0.3262 0.0015 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.3235 -391.9594 -397.8387 -2.7553 -0.0009 0.0005

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