GENERAL INFO

Title: 000037864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.526432640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2500 -1.3153 -1.2331 1.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9370 -117.9693 -112.0558 0.4533 -3.3777 -1.7012

JOB |

Energies

Energy Value Units
SCF Done: -827.526366354 Eh
Zero-point correction 0.359519 Eh
Thermal correction to Energy 0.378059 Eh
Thermal correction to Enthalpy 0.379003 Eh
Thermal correction to Gibbs Free Energy 0.308084 Eh
Sum of electronic and zero-point Energies -827.166848 Eh
Sum of electronic and thermal Energies -827.148308 Eh
Sum of electronic and thermal Enthalpies -827.147364 Eh
Sum of electronic and thermal Free Energies -827.218282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2597 0.9976 -1.5003 1.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9248 -111.6442 -118.7802 2.9804 0.1248 0.6902

Report data Creative Commons License
This HTML file Creative Commons License