GENERAL INFO

Title: 000083239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -406.718271824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9089 -1.6753 -0.6752 2.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9952 -45.4883 -50.5884 6.2032 1.1520 -0.6600

JOB |

Energies

Energy Value Units
SCF Done: -406.718244378 Eh
Zero-point correction 0.248805 Eh
Thermal correction to Energy 0.260838 Eh
Thermal correction to Enthalpy 0.261782 Eh
Thermal correction to Gibbs Free Energy 0.211383 Eh
Sum of electronic and zero-point Energies -406.469439 Eh
Sum of electronic and thermal Energies -406.457406 Eh
Sum of electronic and thermal Enthalpies -406.456462 Eh
Sum of electronic and thermal Free Energies -406.506862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9074 -1.7052 0.6388 2.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1651 -44.5111 -50.3853 -6.6016 1.7653 0.1682

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