GENERAL INFO

Title: 000082750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -537.736632520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0592 -3.4465 1.9318 3.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7213 -71.8274 -77.4181 -6.0877 2.6391 -0.2128

JOB |

Energies

Energy Value Units
SCF Done: -537.736571416 Eh
Zero-point correction 0.260654 Eh
Thermal correction to Energy 0.275721 Eh
Thermal correction to Enthalpy 0.276665 Eh
Thermal correction to Gibbs Free Energy 0.215400 Eh
Sum of electronic and zero-point Energies -537.475917 Eh
Sum of electronic and thermal Energies -537.460851 Eh
Sum of electronic and thermal Enthalpies -537.459907 Eh
Sum of electronic and thermal Free Energies -537.521172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2079 -3.6166 1.5770 3.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3770 -70.7412 -77.8413 -7.1387 1.9406 0.7388

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