GENERAL INFO

Title: 000092372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60034
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: -459.211594514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0400 -0.1302 1.3072 5.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4373 -58.9331 -60.5521 -0.7971 4.1196 0.2089

JOB |

Energies

Energy Value Units
SCF Done: -459.211597160 Eh
Zero-point correction 0.206706 Eh
Thermal correction to Energy 0.217280 Eh
Thermal correction to Enthalpy 0.218225 Eh
Thermal correction to Gibbs Free Energy 0.171095 Eh
Sum of electronic and zero-point Energies -459.004892 Eh
Sum of electronic and thermal Energies -458.994317 Eh
Sum of electronic and thermal Enthalpies -458.993373 Eh
Sum of electronic and thermal Free Energies -459.040502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9034 1.4593 0.9776 5.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0138 -60.7224 -60.0366 -5.6003 -2.8600 -0.9738

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