GENERAL INFO

Title: 000054419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -823.996659521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9586 0.6152 0.6130 2.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5050 -94.3438 -109.5555 8.6888 -2.1765 1.4283

JOB |

Energies

Energy Value Units
SCF Done: -823.996676944 Eh
Zero-point correction 0.292283 Eh
Thermal correction to Energy 0.308856 Eh
Thermal correction to Enthalpy 0.309800 Eh
Thermal correction to Gibbs Free Energy 0.247227 Eh
Sum of electronic and zero-point Energies -823.704394 Eh
Sum of electronic and thermal Energies -823.687821 Eh
Sum of electronic and thermal Enthalpies -823.686877 Eh
Sum of electronic and thermal Free Energies -823.749450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9987 -0.5187 -0.5707 2.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1674 -94.9254 -108.9965 -8.4683 1.5482 4.0462

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