GENERAL INFO

Title: 000146878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78394
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: -459.252015027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2266 -0.6962 -1.0178 4.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6278 -61.6303 -60.1931 -9.8837 5.8526 1.9260

JOB |

Energies

Energy Value Units
SCF Done: -459.252008208 Eh
Zero-point correction 0.205990 Eh
Thermal correction to Energy 0.218815 Eh
Thermal correction to Enthalpy 0.219759 Eh
Thermal correction to Gibbs Free Energy 0.164553 Eh
Sum of electronic and zero-point Energies -459.046018 Eh
Sum of electronic and thermal Energies -459.033194 Eh
Sum of electronic and thermal Enthalpies -459.032249 Eh
Sum of electronic and thermal Free Energies -459.087456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2538 0.6107 -0.9577 4.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6008 -60.9194 -60.4557 -8.8966 -6.1953 -1.9204

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