GENERAL INFO

Title: 000035390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24460
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: -596.671983470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7759 0.0514 -2.3434 3.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5269 -81.1300 -82.6819 5.4900 4.4811 -1.7777

JOB |

Energies

Energy Value Units
SCF Done: -596.671992893 Eh
Zero-point correction 0.264024 Eh
Thermal correction to Energy 0.278591 Eh
Thermal correction to Enthalpy 0.279535 Eh
Thermal correction to Gibbs Free Energy 0.222736 Eh
Sum of electronic and zero-point Energies -596.407969 Eh
Sum of electronic and thermal Energies -596.393402 Eh
Sum of electronic and thermal Enthalpies -596.392458 Eh
Sum of electronic and thermal Free Energies -596.449257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7968 -0.1269 -2.3153 3.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1563 -81.8320 -82.7118 6.0748 4.0234 -2.0718

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