GENERAL INFO

Title: 000052940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -826.399904979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4318 0.2281 -0.5592 1.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8653 -104.4750 -115.5003 2.7966 -0.2770 -2.2675

JOB |

Energies

Energy Value Units
SCF Done: -826.399871330 Eh
Zero-point correction 0.338261 Eh
Thermal correction to Energy 0.356054 Eh
Thermal correction to Enthalpy 0.356998 Eh
Thermal correction to Gibbs Free Energy 0.291534 Eh
Sum of electronic and zero-point Energies -826.061610 Eh
Sum of electronic and thermal Energies -826.043817 Eh
Sum of electronic and thermal Enthalpies -826.042873 Eh
Sum of electronic and thermal Free Energies -826.108337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3650 0.4203 -0.6148 1.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2931 -106.1159 -114.8670 2.3996 -0.9920 -3.2161

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