GENERAL INFO

Title: 000297614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189038
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: -459.204273307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3681 0.0002 -1.0661 1.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5939 -59.7494 -66.9276 -0.0011 1.3231 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -459.204272249 Eh
Zero-point correction 0.208268 Eh
Thermal correction to Energy 0.218468 Eh
Thermal correction to Enthalpy 0.219412 Eh
Thermal correction to Gibbs Free Energy 0.172544 Eh
Sum of electronic and zero-point Energies -458.996005 Eh
Sum of electronic and thermal Energies -458.985804 Eh
Sum of electronic and thermal Enthalpies -458.984860 Eh
Sum of electronic and thermal Free Energies -459.031728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3704 -0.0003 -1.0631 1.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5650 -59.7494 -66.8956 -0.0001 1.3173 -0.0035

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