GENERAL INFO

Title: 000163414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100996
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: -596.655042241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3219 -3.0070 2.1974 3.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6549 -79.3805 -89.2689 -2.8639 2.8581 -0.0955

JOB |

Energies

Energy Value Units
SCF Done: -596.655039797 Eh
Zero-point correction 0.263188 Eh
Thermal correction to Energy 0.277939 Eh
Thermal correction to Enthalpy 0.278883 Eh
Thermal correction to Gibbs Free Energy 0.220539 Eh
Sum of electronic and zero-point Energies -596.391852 Eh
Sum of electronic and thermal Energies -596.377101 Eh
Sum of electronic and thermal Enthalpies -596.376157 Eh
Sum of electronic and thermal Free Energies -596.434501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3045 3.1083 2.0545 3.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7354 -79.0016 -89.6809 -2.6303 -1.6710 -0.4467

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