GENERAL INFO

Title: s_C7H7+_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3739
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C7H7
Calculation type: Geometry optimization Minimum
Method(s): RBLYP
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: -270.620272649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 -0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1715 -23.1715 -42.0584 0.0005 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -270.620272649 Eh
Zero-point correction 0.115209 Eh
Thermal correction to Energy 0.120828 Eh
Thermal correction to Enthalpy 0.121772 Eh
Thermal correction to Gibbs Free Energy 0.086038 Eh
Sum of electronic and zero-point Energies -270.505064 Eh
Sum of electronic and thermal Energies -270.499445 Eh
Sum of electronic and thermal Enthalpies -270.498501 Eh
Sum of electronic and thermal Free Energies -270.534234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 -0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1715 -23.1715 -42.0584 0.0004 -0.0000 0.0000

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