GENERAL INFO

Title: 000093775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -709.854774098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 -3.2888 0.6412 3.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7773 -104.5233 -93.6486 8.5303 7.0989 -0.2180

JOB |

Energies

Energy Value Units
SCF Done: -709.854720745 Eh
Zero-point correction 0.276410 Eh
Thermal correction to Energy 0.291253 Eh
Thermal correction to Enthalpy 0.292197 Eh
Thermal correction to Gibbs Free Energy 0.233895 Eh
Sum of electronic and zero-point Energies -709.578311 Eh
Sum of electronic and thermal Energies -709.563468 Eh
Sum of electronic and thermal Enthalpies -709.562524 Eh
Sum of electronic and thermal Free Energies -709.620826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5296 -2.8059 1.8518 3.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9123 -103.9787 -95.9139 9.3888 2.8640 4.0129

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