GENERAL INFO

Title: 000180360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -480.056308418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5330 -3.2997 0.8944 4.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3012 -64.7251 -64.6428 4.4486 -0.6005 1.9693

JOB |

Energies

Energy Value Units
SCF Done: -480.056317182 Eh
Zero-point correction 0.204683 Eh
Thermal correction to Energy 0.214298 Eh
Thermal correction to Enthalpy 0.215242 Eh
Thermal correction to Gibbs Free Energy 0.169969 Eh
Sum of electronic and zero-point Energies -479.851634 Eh
Sum of electronic and thermal Energies -479.842019 Eh
Sum of electronic and thermal Enthalpies -479.841075 Eh
Sum of electronic and thermal Free Energies -479.886348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5720 3.2527 -0.9116 4.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7188 -64.6482 -64.7000 -4.4972 0.7103 1.9999

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