GENERAL INFO

Title: 000155417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 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: -535.377773983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7742 -0.2272 -0.8860 1.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6680 -59.9254 -77.1124 -4.5388 2.4424 2.3867

JOB |

Energies

Energy Value Units
SCF Done: -535.377774474 Eh
Zero-point correction 0.216461 Eh
Thermal correction to Energy 0.230364 Eh
Thermal correction to Enthalpy 0.231308 Eh
Thermal correction to Gibbs Free Energy 0.177683 Eh
Sum of electronic and zero-point Energies -535.161314 Eh
Sum of electronic and thermal Energies -535.147411 Eh
Sum of electronic and thermal Enthalpies -535.146466 Eh
Sum of electronic and thermal Free Energies -535.200092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7721 0.2051 0.8932 1.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3750 -60.1690 -77.1895 4.5240 -2.2318 2.5297

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