GENERAL INFO

Title: CH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328338
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C15H17
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -580.486752423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2000 1.3669 -0.1627 5.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4460 -75.7848 -78.7097 2.1775 -0.2824 -0.0876

JOB |

Energies

Energy Value Units
SCF Done: -580.486752423 Eh
Zero-point correction 0.287081 Eh
Thermal correction to Energy 0.295612 Eh
Thermal correction to Enthalpy 0.296556 Eh
Thermal correction to Gibbs Free Energy 0.253989 Eh
Sum of electronic and zero-point Energies -580.199671 Eh
Sum of electronic and thermal Energies -580.191141 Eh
Sum of electronic and thermal Enthalpies -580.190196 Eh
Sum of electronic and thermal Free Energies -580.232764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2000 1.3669 -0.1627 5.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4460 -75.7848 -78.7097 2.1775 -0.2824 -0.0876

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