GENERAL INFO

Title: G_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216097
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C11H12O
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -501.836977081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5400 2.5371 -0.2578 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0586 -70.2060 -73.2467 -5.5432 1.4421 0.5252

JOB |

Energies

Energy Value Units
SCF Done: -501.836977081 Eh
Zero-point correction 0.200600 Eh
Thermal correction to Energy 0.212036 Eh
Thermal correction to Enthalpy 0.212981 Eh
Thermal correction to Gibbs Free Energy 0.162727 Eh
Sum of electronic and zero-point Energies -501.636377 Eh
Sum of electronic and thermal Energies -501.624941 Eh
Sum of electronic and thermal Enthalpies -501.623996 Eh
Sum of electronic and thermal Free Energies -501.674250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5400 2.5371 -0.2578 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0586 -70.2060 -73.2467 -5.5432 1.4421 0.5252

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