GENERAL INFO

Title: 000001242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1014
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: -824.005042440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8979 2.8558 1.8537 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2626 -105.6904 -106.7433 -0.8792 -12.4203 -3.2594

JOB |

Energies

Energy Value Units
SCF Done: -824.005028274 Eh
Zero-point correction 0.293654 Eh
Thermal correction to Energy 0.310011 Eh
Thermal correction to Enthalpy 0.310955 Eh
Thermal correction to Gibbs Free Energy 0.249821 Eh
Sum of electronic and zero-point Energies -823.711374 Eh
Sum of electronic and thermal Energies -823.695018 Eh
Sum of electronic and thermal Enthalpies -823.694073 Eh
Sum of electronic and thermal Free Energies -823.755207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7929 2.8370 -1.9293 3.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1200 -105.7609 -107.2979 0.3582 -12.3949 2.8219

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