GENERAL INFO

Title: 000067151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -574.796135804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6286 1.2224 -1.6554 2.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9659 -70.5397 -74.9974 12.5308 6.4557 1.7249

JOB |

Energies

Energy Value Units
SCF Done: -574.796129933 Eh
Zero-point correction 0.262444 Eh
Thermal correction to Energy 0.276249 Eh
Thermal correction to Enthalpy 0.277194 Eh
Thermal correction to Gibbs Free Energy 0.220993 Eh
Sum of electronic and zero-point Energies -574.533686 Eh
Sum of electronic and thermal Energies -574.519881 Eh
Sum of electronic and thermal Enthalpies -574.518936 Eh
Sum of electronic and thermal Free Energies -574.575137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6372 1.2011 1.6678 2.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0494 -70.4581 -75.0394 -12.5965 6.1988 -1.7409

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