GENERAL INFO

Title: 000131852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74988
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: -499.723201265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5929 -0.4700 -3.4689 3.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4587 -68.7410 -69.9535 -5.3290 12.6747 -2.8046

JOB |

Energies

Energy Value Units
SCF Done: -499.723145597 Eh
Zero-point correction 0.256121 Eh
Thermal correction to Energy 0.270271 Eh
Thermal correction to Enthalpy 0.271215 Eh
Thermal correction to Gibbs Free Energy 0.213756 Eh
Sum of electronic and zero-point Energies -499.467025 Eh
Sum of electronic and thermal Energies -499.452875 Eh
Sum of electronic and thermal Enthalpies -499.451931 Eh
Sum of electronic and thermal Free Energies -499.509389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5614 0.0686 -3.5142 3.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8506 -67.8995 -70.3163 -6.8659 -12.2004 3.1708

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