GENERAL INFO

Title: 000194207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -499.723836246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6851 1.6030 -3.9254 4.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6007 -65.0091 -70.5786 5.8971 -3.0528 -0.0480

JOB |

Energies

Energy Value Units
SCF Done: -499.723788905 Eh
Zero-point correction 0.257089 Eh
Thermal correction to Energy 0.271569 Eh
Thermal correction to Enthalpy 0.272513 Eh
Thermal correction to Gibbs Free Energy 0.213107 Eh
Sum of electronic and zero-point Energies -499.466700 Eh
Sum of electronic and thermal Energies -499.452220 Eh
Sum of electronic and thermal Enthalpies -499.451276 Eh
Sum of electronic and thermal Free Energies -499.510682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7417 -1.1288 -4.0770 4.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1577 -65.5361 -70.5865 5.9685 3.8729 0.3642

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