GENERAL INFO

Title: S0-4_crest_conf_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/281004
Program: Gaussian 16 ES64L-G16RevC.01
Author: Alegre Requena, Juan Vicente
Formula: C17H13NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -860.613307758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4680 -5.0736 0.0177 5.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5235 -118.8384 -121.3484 8.2802 0.1064 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -860.613307758 Eh
Zero-point correction 0.260836 Eh
Thermal correction to Energy 0.277094 Eh
Thermal correction to Enthalpy 0.278038 Eh
Thermal correction to Gibbs Free Energy 0.214489 Eh
Sum of electronic and zero-point Energies -860.352472 Eh
Sum of electronic and thermal Energies -860.336214 Eh
Sum of electronic and thermal Enthalpies -860.335270 Eh
Sum of electronic and thermal Free Energies -860.398819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4680 -5.0736 0.0177 5.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5235 -118.8384 -121.3484 8.2802 0.1064 -0.0159

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