GENERAL INFO

Title: 000125580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -611.688846364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4702 0.0277 -1.2549 1.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6577 -74.5637 -84.2047 -2.0838 6.1106 0.7759

JOB |

Energies

Energy Value Units
SCF Done: -611.688849667 Eh
Zero-point correction 0.243571 Eh
Thermal correction to Energy 0.258190 Eh
Thermal correction to Enthalpy 0.259134 Eh
Thermal correction to Gibbs Free Energy 0.200978 Eh
Sum of electronic and zero-point Energies -611.445278 Eh
Sum of electronic and thermal Energies -611.430660 Eh
Sum of electronic and thermal Enthalpies -611.429716 Eh
Sum of electronic and thermal Free Energies -611.487871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4866 0.6436 1.0553 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4973 -76.2096 -82.7302 -1.6403 -5.7378 -3.6719

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