GENERAL INFO

Title: 000079207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -460.418306779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0393 -0.5584 -1.3389 2.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2158 -59.4400 -62.3170 -3.5780 -1.8315 -1.1618

JOB |

Energies

Energy Value Units
SCF Done: -460.418321365 Eh
Zero-point correction 0.231515 Eh
Thermal correction to Energy 0.242529 Eh
Thermal correction to Enthalpy 0.243473 Eh
Thermal correction to Gibbs Free Energy 0.194227 Eh
Sum of electronic and zero-point Energies -460.186807 Eh
Sum of electronic and thermal Energies -460.175793 Eh
Sum of electronic and thermal Enthalpies -460.174848 Eh
Sum of electronic and thermal Free Energies -460.224094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0141 -0.5738 -1.3704 2.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7800 -59.5449 -62.4440 -3.7529 -1.9259 -1.1893

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