GENERAL INFO

Title: 000255950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O
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: -459.267550589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6802 -3.1317 -0.4796 4.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3787 -62.8072 -61.2310 -10.3420 3.0755 3.4144

JOB |

Energies

Energy Value Units
SCF Done: -459.267581642 Eh
Zero-point correction 0.208379 Eh
Thermal correction to Energy 0.218840 Eh
Thermal correction to Enthalpy 0.219784 Eh
Thermal correction to Gibbs Free Energy 0.173020 Eh
Sum of electronic and zero-point Energies -459.059203 Eh
Sum of electronic and thermal Energies -459.048742 Eh
Sum of electronic and thermal Enthalpies -459.047798 Eh
Sum of electronic and thermal Free Energies -459.094562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2955 3.4598 -0.8666 4.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8255 -65.4426 -60.6204 -11.1386 -1.7315 -2.8089

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