GENERAL INFO

Title: 000164849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -459.168836724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1937 1.7343 -0.0976 2.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1907 -57.0715 -60.5809 0.3707 -0.3169 -1.1518

JOB |

Energies

Energy Value Units
SCF Done: -459.168759287 Eh
Zero-point correction 0.207769 Eh
Thermal correction to Energy 0.217663 Eh
Thermal correction to Enthalpy 0.218607 Eh
Thermal correction to Gibbs Free Energy 0.172060 Eh
Sum of electronic and zero-point Energies -458.960990 Eh
Sum of electronic and thermal Energies -458.951096 Eh
Sum of electronic and thermal Enthalpies -458.950152 Eh
Sum of electronic and thermal Free Energies -458.996699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2019 1.7142 0.2097 2.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1336 -56.9115 -60.8396 0.4752 -0.4346 -0.5956

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