GENERAL INFO

Title: 000035827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.141487131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6066 -2.5487 -1.6630 9.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2579 -74.0319 -85.6726 -5.9639 -1.1764 1.8070

JOB |

Energies

Energy Value Units
SCF Done: -672.141410765 Eh
Zero-point correction 0.281158 Eh
Thermal correction to Energy 0.296449 Eh
Thermal correction to Enthalpy 0.297393 Eh
Thermal correction to Gibbs Free Energy 0.238554 Eh
Sum of electronic and zero-point Energies -671.860252 Eh
Sum of electronic and thermal Energies -671.844962 Eh
Sum of electronic and thermal Enthalpies -671.844018 Eh
Sum of electronic and thermal Free Energies -671.902857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1519 -2.1986 1.7065 8.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7466 -74.8011 -85.3202 6.3858 -1.5927 -3.1896

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