GENERAL INFO

Title: 000197264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 3
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: -900.362030406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7988 0.7429 -1.9819 2.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8394 -111.8854 -116.9337 -15.1291 0.0592 -3.5855

JOB |

Energies

Energy Value Units
SCF Done: -900.362058059 Eh
Zero-point correction 0.314927 Eh
Thermal correction to Energy 0.335082 Eh
Thermal correction to Enthalpy 0.336027 Eh
Thermal correction to Gibbs Free Energy 0.266342 Eh
Sum of electronic and zero-point Energies -900.047131 Eh
Sum of electronic and thermal Energies -900.026976 Eh
Sum of electronic and thermal Enthalpies -900.026031 Eh
Sum of electronic and thermal Free Energies -900.095717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8491 -1.1264 1.7679 2.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8205 -109.7049 -118.7484 13.9625 3.2938 -1.8558

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