GENERAL INFO

Title: 000078314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -556.785387076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1513 3.3139 -0.0365 8.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1333 -58.4011 -64.1642 5.8833 0.0794 1.0067

JOB |

Energies

Energy Value Units
SCF Done: -556.785343015 Eh
Zero-point correction 0.242573 Eh
Thermal correction to Energy 0.255493 Eh
Thermal correction to Enthalpy 0.256437 Eh
Thermal correction to Gibbs Free Energy 0.203749 Eh
Sum of electronic and zero-point Energies -556.542770 Eh
Sum of electronic and thermal Energies -556.529850 Eh
Sum of electronic and thermal Enthalpies -556.528906 Eh
Sum of electronic and thermal Free Energies -556.581594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8777 -3.2338 -0.0972 8.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5540 -58.8803 -64.2859 5.9808 0.6132 -0.7206

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