GENERAL INFO

Title: 000102751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.628419661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9587 0.7989 -0.9092 1.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1066 -83.0939 -88.6791 0.9887 0.1482 -0.1498

JOB |

Energies

Energy Value Units
SCF Done: -596.628439331 Eh
Zero-point correction 0.263806 Eh
Thermal correction to Energy 0.277513 Eh
Thermal correction to Enthalpy 0.278458 Eh
Thermal correction to Gibbs Free Energy 0.223674 Eh
Sum of electronic and zero-point Energies -596.364633 Eh
Sum of electronic and thermal Energies -596.350926 Eh
Sum of electronic and thermal Enthalpies -596.349982 Eh
Sum of electronic and thermal Free Energies -596.404765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9660 -0.6916 -0.9863 1.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8866 -83.1619 -88.6142 0.9976 0.0222 0.7463

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