GENERAL INFO

Title: /Vibrational_frequencies Dihydrocoumarin_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479326
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C9H8O2
Calculation type: Single point Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -497.815233856 Eh
Zero-point correction 0.151410 Eh
Thermal correction to Energy 0.159573 Eh
Thermal correction to Enthalpy 0.160518 Eh
Thermal correction to Gibbs Free Energy 0.118106 Eh
Sum of electronic and zero-point Energies -497.663824 Eh
Sum of electronic and thermal Energies -497.655660 Eh
Sum of electronic and thermal Enthalpies -497.654716 Eh
Sum of electronic and thermal Free Energies -497.697128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9287 2.8616 0.6505 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9091 -59.1908 -64.6558 7.9588 0.9884 -0.8378

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