GENERAL INFO

Title: 000021839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -612.849683956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5174 -0.0006 1.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2864 -75.3415 -75.6027 0.0047 -7.3635 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -612.849691151 Eh
Zero-point correction 0.271003 Eh
Thermal correction to Energy 0.283363 Eh
Thermal correction to Enthalpy 0.284307 Eh
Thermal correction to Gibbs Free Energy 0.232095 Eh
Sum of electronic and zero-point Energies -612.578688 Eh
Sum of electronic and thermal Energies -612.566328 Eh
Sum of electronic and thermal Enthalpies -612.565384 Eh
Sum of electronic and thermal Free Energies -612.617596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5175 -0.0001 1.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4072 -75.3281 -75.4818 0.0009 7.1487 -0.0001

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