GENERAL INFO

Title: 000080781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -612.705967679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 2.2466 -2.0193 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3789 -84.1129 -85.9202 10.2291 0.5615 8.6439

JOB |

Energies

Energy Value Units
SCF Done: -612.705977792 Eh
Zero-point correction 0.251103 Eh
Thermal correction to Energy 0.266225 Eh
Thermal correction to Enthalpy 0.267169 Eh
Thermal correction to Gibbs Free Energy 0.209091 Eh
Sum of electronic and zero-point Energies -612.454874 Eh
Sum of electronic and thermal Energies -612.439753 Eh
Sum of electronic and thermal Enthalpies -612.438809 Eh
Sum of electronic and thermal Free Energies -612.496886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4573 -2.2472 2.0212 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0506 -84.4007 -86.0765 -9.9098 -0.5793 8.6366

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